(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate

C26H36N6O6S — CID 172981549

IUPAC(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCC(C)c1ccccc1OC(=O)NC.CNC(=O)O/N=C(\C)SC.COC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C12H17NO2.C9H9N3O2.C5H10N2O2S/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8;1-4(10-3)7-9-5(8)6-2/h5-9H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13);1-3H3,(H,6,8)/b;;7-4+
InChIKeyWNSMFNPWDMWILU-NSBWIVAZSA-N
MW560.68 g/mol
LogP5.70
Rot. Bonds5

About (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate

(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 172981549) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
PubChem CID172981549
Molecular FormulaC26H36N6O6S
Molecular Weight560.68 g/mol
Exact Mass560.24
IUPAC Name(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCCC(C)c1ccccc1OC(=O)NC.CNC(=O)O/N=C(\C)SC.COC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C12H17NO2.C9H9N3O2.C5H10N2O2S/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8;1-4(10-3)7-9-5(8)6-2/h5-9H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13);1-3H3,(H,6,8)/b;;7-4+
InChIKeyWNSMFNPWDMWILU-NSBWIVAZSA-N
XLogP5.70
TPSA156.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) N-(1H-benzimidazol-2-yl)carbamate
CID 139747232
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
(2S,3S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565253
2,3-dichlorophenol;methyl N-(1H-benzimidazol-2-yl)carbamate
CID 175010873
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
N-(1H-benzimidazol-2-yl)-2-methylpentanamide
CID 60629405
N-(1H-benzimidazol-2-yl)-2-(2-hydroxyphenoxy)acetamide
CID 60629393
N-(1H-benzimidazol-2-yl)-3-(2-ethoxyphenyl)propanamide
CID 35808218

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate (CID 172981549) is (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate is CCC(C)c1ccccc1OC(=O)NC.CNC(=O)O/N=C(\C)SC.COC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is WNSMFNPWDMWILU-NSBWIVAZSA-N. The full InChI is InChI=1S/C12H17NO2.C9H9N3O2.C5H10N2O2S/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3;1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8;1-4(10-3)7-9-5(8)6-2/h5-9H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H2,10,11,12,13);1-3H3,(H,6,8)/b;;7-4+.
What are the key properties of (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
(2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 560.68 g/mol, XLogP of 5.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) N-methylcarbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 172981549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).