methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C23H27N3O4S — CID 17196582

IUPACmethyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-13-26(14-5-2)21(28)16-9-11-19(12-10-16)24-23(31)25-20(27)17-7-6-8-18(15-17)22(29)30-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyYLPRJHCQHKLIQN-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.86
Rot. Bonds8

About methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17196582) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17196582
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namemethyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-4-13-26(14-5-2)21(28)16-9-11-19(12-10-16)24-23(31)25-20(27)17-7-6-8-18(15-17)22(29)30-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyYLPRJHCQHKLIQN-UHFFFAOYSA-N
XLogP3.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
methyl 4-[[4-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109049092
3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 26162655
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
1-N-(4-chlorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056617
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17196582) is methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is YLPRJHCQHKLIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-13-26(14-5-2)21(28)16-9-11-19(12-10-16)24-23(31)25-20(27)17-7-6-8-18(15-17)22(29)30-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,24,25,27,31).
What are the key properties of methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 441.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17196582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).