methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate

C16H15N3O3S — CID 3036972

IUPACmethyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1N
InChIInChI=1S/C16H15N3O3S/c1-22-16(21)19-15(23)18-13-9-11(7-8-12(13)17)14(20)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H2,18,19,21,23)
InChIKeySOVIIRRAYRVPQE-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.55
Rot. Bonds3

About methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate

methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate (PubChem CID 3036972) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
PubChem CID3036972
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1N
InChIInChI=1S/C16H15N3O3S/c1-22-16(21)19-15(23)18-13-9-11(7-8-12(13)17)14(20)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H2,18,19,21,23)
InChIKeySOVIIRRAYRVPQE-UHFFFAOYSA-N
XLogP2.55
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate
CID 154237939
methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
CID 88784351
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
CID 11210899
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046
methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
CID 21483077
2-amino-5-benzoylbenzaldehyde
CID 58625138
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate?
The IUPAC name of methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate (CID 3036972) is methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate?
The canonical SMILES for methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate is COC(=O)NC(=S)Nc1cc(C(=O)c2ccccc2)ccc1N.
What is the InChIKey of methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate?
The InChIKey is SOVIIRRAYRVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-16(21)19-15(23)18-13-9-11(7-8-12(13)17)14(20)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H2,18,19,21,23).
What are the key properties of methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate?
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate has a molecular weight of 329.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate is sourced from PubChem (CID 3036972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).