N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide

C16H14N2O2S — CID 71392820

IUPACN-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2cccc(C=C[N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-5-7-15(8-6-12)17-16(21)14-4-2-3-13(11-14)9-10-18(19)20/h2-11H,1H3,(H,17,21)
InChIKeyBTGBBZDRMQARAN-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.03
Rot. Bonds4

About N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide

N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide (PubChem CID 71392820) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide
PubChem CID71392820
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC NameN-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide
SMILESCc1ccc(NC(=S)c2cccc(C=C[N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O2S/c1-12-5-7-15(8-6-12)17-16(21)14-4-2-3-13(11-14)9-10-18(19)20/h2-11H,1H3,(H,17,21)
InChIKeyBTGBBZDRMQARAN-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.03
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-methylphenyl)benzenecarbothioamide
CID 3001420
3-(2-nitroethenyl)benzaldehyde
CID 173163142
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
O-[4-(2-nitroethenyl)phenyl] N-phenylcarbamothioate
CID 71399131
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide?
The IUPAC name of N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide (CID 71392820) is N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide?
The canonical SMILES for N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide is Cc1ccc(NC(=S)c2cccc(C=C[N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide?
The InChIKey is BTGBBZDRMQARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-12-5-7-15(8-6-12)17-16(21)14-4-2-3-13(11-14)9-10-18(19)20/h2-11H,1H3,(H,17,21).
What are the key properties of N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide?
N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide has a molecular weight of 298.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(2-nitroethenyl)benzenecarbothioamide is sourced from PubChem (CID 71392820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).