N-(4-butylphenyl)-3-nitrobenzenecarbothioamide

C17H18N2O2S — CID 3005910

IUPACN-(4-butylphenyl)-3-nitrobenzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-3-5-13-8-10-15(11-9-13)18-17(22)14-6-4-7-16(12-14)19(20)21/h4,6-12H,2-3,5H2,1H3,(H,18,22)
InChIKeyTWEODHCUTMMMJN-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.72
Rot. Bonds6

About N-(4-butylphenyl)-3-nitrobenzenecarbothioamide

N-(4-butylphenyl)-3-nitrobenzenecarbothioamide (PubChem CID 3005910) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-nitrobenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-nitrobenzenecarbothioamide
PubChem CID3005910
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(4-butylphenyl)-3-nitrobenzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-3-5-13-8-10-15(11-9-13)18-17(22)14-6-4-7-16(12-14)19(20)21/h4,6-12H,2-3,5H2,1H3,(H,18,22)
InChIKeyTWEODHCUTMMMJN-UHFFFAOYSA-N
XLogP4.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-N-(4-butylphenyl)benzenecarbothioamide
CID 3005909
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
N-(4-butylphenyl)-N'-(2-chloro-5-nitrophenyl)oxamide
CID 108502372
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-nitrobenzenecarbothioamide?
The IUPAC name of N-(4-butylphenyl)-3-nitrobenzenecarbothioamide (CID 3005910) is N-(4-butylphenyl)-3-nitrobenzenecarbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-3-nitrobenzenecarbothioamide?
The canonical SMILES for N-(4-butylphenyl)-3-nitrobenzenecarbothioamide is CCCCc1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-nitrobenzenecarbothioamide?
The InChIKey is TWEODHCUTMMMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-3-5-13-8-10-15(11-9-13)18-17(22)14-6-4-7-16(12-14)19(20)21/h4,6-12H,2-3,5H2,1H3,(H,18,22).
What are the key properties of N-(4-butylphenyl)-3-nitrobenzenecarbothioamide?
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide has a molecular weight of 314.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-nitrobenzenecarbothioamide is sourced from PubChem (CID 3005910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).