3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide

C16H16N2O2S — CID 3005904

IUPAC3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide
SMILESCC(C)c1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)12-6-8-14(9-7-12)17-16(21)13-4-3-5-15(10-13)18(19)20/h3-11H,1-2H3,(H,17,21)
InChIKeyOLQRXTOSKOCOCR-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.51
Rot. Bonds4

About 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide

3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide (PubChem CID 3005904) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide
PubChem CID3005904
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide
SMILESCC(C)c1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)12-6-8-14(9-7-12)17-16(21)13-4-3-5-15(10-13)18(19)20/h3-11H,1-2H3,(H,17,21)
InChIKeyOLQRXTOSKOCOCR-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.51
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

2,2,4-Trimethyl-6-(3-nitrophenyl)-1,2-dihydroquinoline
CID 10494026
6-(3-Fluoro-5-nitrophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10805052
(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide
CID 8802859
4-[[4-(diethylamino)phenyl]-(3-nitrophenyl)methyl]-N,N-diethylaniline
CID 44522408
1-[3-(4-Nitrophenyl)phenyl]piperazine
CID 60196073
(1S,2S,3R)-2-methyl-N-[(3-nitrophenyl)methyl]-3-phenylcyclopropan-1-amine
CID 145994230
4-Methyl-N-(4-nitrophenyl)benzenamine
CID 94859
4-nitro-N-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
CID 25015145
4,4'-((3-Nitrophenyl)methylene)bis(N,N-dimethylaniline)
CID 221073
N-[4-[4-(3-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 268782
1-(3-Methylphenyl)-4-[(4-nitrophenyl)carbonothioyl]piperazine
CID 799309
1-(3,4-Dimethylphenyl)-3-(4-nitrophenyl)thiourea
CID 20411641

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide?
The IUPAC name of 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide (CID 3005904) is 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide.
What is the SMILES notation for 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide?
The canonical SMILES for 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide is CC(C)c1ccc(NC(=S)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide?
The InChIKey is OLQRXTOSKOCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(2)12-6-8-14(9-7-12)17-16(21)13-4-3-5-15(10-13)18(19)20/h3-11H,1-2H3,(H,17,21).
What are the key properties of 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide?
3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide has a molecular weight of 300.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide is sourced from PubChem (CID 3005904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).