N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide

C12H14ClN3O3S — CID 4948454

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3S/c1-7(2)5-11(17)15-12(20)14-9-4-3-8(13)6-10(9)16(18)19/h3-4,6-7H,5H2,1-2H3,(H2,14,15,17,20)
InChIKeyBZSNFFHYPAGJSN-UHFFFAOYSA-N
MW315.78 g/mol
LogP3.11
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 4948454) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
PubChem CID4948454
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3S/c1-7(2)5-11(17)15-12(20)14-9-4-3-8(13)6-10(9)16(18)19/h3-4,6-7H,5H2,1-2H3,(H2,14,15,17,20)
InChIKeyBZSNFFHYPAGJSN-UHFFFAOYSA-N
XLogP3.11
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
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

methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
CID 4544132
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide (CID 4948454) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is BZSNFFHYPAGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-7(2)5-11(17)15-12(20)14-9-4-3-8(13)6-10(9)16(18)19/h3-4,6-7H,5H2,1-2H3,(H2,14,15,17,20).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 315.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 4948454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).