N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide

C15H14N4O3S — CID 15954804

IUPACN-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O3S/c1-10(20)16-11-6-8-12(9-7-11)17-15(23)18-13-4-2-3-5-14(13)19(21)22/h2-9H,1H3,(H,16,20)(H2,17,18,23)
InChIKeyMBWCWENAJWPYOQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.36
Rot. Bonds4

About N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide

N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 15954804) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide
PubChem CID15954804
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC NameN-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O3S/c1-10(20)16-11-6-8-12(9-7-11)17-15(23)18-13-4-2-3-5-14(13)19(21)22/h2-9H,1H3,(H,16,20)(H2,17,18,23)
InChIKeyMBWCWENAJWPYOQ-UHFFFAOYSA-N
XLogP3.36
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4,4'-Dinitrocarbanilide
CID 9509
2'-Nitroacetanilide
CID 11090
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
N,N'-Bis(4-nitrophenyl)thiourea
CID 3034495
1-(2-Nitrophenyl)-3-phenyl-2-thiourea
CID 2760213
1-(4-Nitrophenyl)-3-phenyl-2-thiourea
CID 2760214
N-[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]butanamide
CID 2901240
3,3-dimethyl-N-{[(2-nitrophenyl)amino]carbonothioyl}butanamide
CID 2963651
N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 680802
Urea, 1-(2,4-dinitrophenyl)-3-phenyl-
CID 99180
4-Acetamido-2',4'-dinitrodiphenylamine
CID 3090069
Acetamide, N-(5-amino-2-(2-(4-nitrophenyl)diazenyl)phenyl)-
CID 117774

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide (CID 15954804) is N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is MBWCWENAJWPYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-10(20)16-11-6-8-12(9-7-11)17-15(23)18-13-4-2-3-5-14(13)19(21)22/h2-9H,1H3,(H,16,20)(H2,17,18,23).
What are the key properties of N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 330.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).