N-[(4-nitrophenyl)carbamothioyl]butanamide

C11H13N3O3S — CID 3383116

IUPACN-[(4-nitrophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3S/c1-2-3-10(15)13-11(18)12-8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13,15,18)
InChIKeyVOEPLUNCINVZIT-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.21
Rot. Bonds4

About N-[(4-nitrophenyl)carbamothioyl]butanamide

N-[(4-nitrophenyl)carbamothioyl]butanamide (PubChem CID 3383116) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]butanamide
PubChem CID3383116
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O3S/c1-2-3-10(15)13-11(18)12-8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13,15,18)
InChIKeyVOEPLUNCINVZIT-UHFFFAOYSA-N
XLogP2.21
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.21
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

2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192850
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]butanamide (CID 3383116) is N-[(4-nitrophenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]butanamide?
The InChIKey is VOEPLUNCINVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-3-10(15)13-11(18)12-8-4-6-9(7-5-8)14(16)17/h4-7H,2-3H2,1H3,(H2,12,13,15,18).
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]butanamide?
N-[(4-nitrophenyl)carbamothioyl]butanamide has a molecular weight of 267.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 3383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).