2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide

C16H13ClN4O4S — CID 4937128

IUPAC2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O4S/c17-12-5-1-10(2-6-12)9-14(22)18-16(26)20-19-15(23)11-3-7-13(8-4-11)21(24)25/h1-8H,9H2,(H,19,23)(H2,18,20,22,26)
InChIKeyJSXWOGGGEPOSDE-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4937128) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
PubChem CID4937128
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC Name2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN4O4S/c17-12-5-1-10(2-6-12)9-14(22)18-16(26)20-19-15(23)11-3-7-13(8-4-11)21(24)25/h1-8H,9H2,(H,19,23)(H2,18,20,22,26)
InChIKeyJSXWOGGGEPOSDE-UHFFFAOYSA-N
XLogP2.13
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide (CID 4937128) is 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is JSXWOGGGEPOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c17-12-5-1-10(2-6-12)9-14(22)18-16(26)20-19-15(23)11-3-7-13(8-4-11)21(24)25/h1-8H,9H2,(H,19,23)(H2,18,20,22,26).
What are the key properties of 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 392.82 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4937128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).