ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

C37H45N11O9S2 — CID 87339867

IUPACethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.COC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N4O4S2.C14H18N4O3.C9H9N3O2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);2-5H,1H3,(H2,10,11,12,13)
InChIKeyLGEOGEONXLNTHC-UHFFFAOYSA-N
MW851.97 g/mol
LogP6.89
Rot. Bonds9

About ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (PubChem CID 87339867) has the molecular formula C37H45N11O9S2 and a molecular weight of 851.97 g/mol. Its IUPAC name is ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
PubChem CID87339867
Molecular FormulaC37H45N11O9S2
Molecular Weight851.97 g/mol
Exact Mass851.28
IUPAC Nameethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.COC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N4O4S2.C14H18N4O3.C9H9N3O2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);2-5H,1H3,(H2,10,11,12,13)
InChIKeyLGEOGEONXLNTHC-UHFFFAOYSA-N
XLogP6.89
TPSA252.98 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 56.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole;2-(2-ethoxyethoxy)ethyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate
CID 157091627
ethyl 2-[[2-(methoxycarbonylamino)benzimidazole-1-carbonyl]amino]acetate
CID 139224349
1-ethoxyethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948009
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 67762400
2-amino-N-(1H-benzimidazol-2-yl)benzimidazole-1-carboxamide
CID 159257765
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
CID 5096202
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
butyl 2-(1H-benzimidazol-2-ylcarbamoylamino)acetate
CID 21405106

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate (CID 87339867) is ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21.CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC.COC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
The InChIKey is LGEOGEONXLNTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2.C14H18N4O3.C9H9N3O2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2;1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24);5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20);2-5H,1H3,(H2,10,11,12,13).
What are the key properties of ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate?
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate has a molecular weight of 851.97 g/mol, XLogP of 6.89, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 87339867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).