N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide

C21H19NOS — CID 146253217

IUPACN-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C21H19NOS/c1-15-14-19(23-2)12-13-20(15)22-21(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,24)
InChIKeyBCBYXKMKDUSNNJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP5.46
Rot. Bonds4

About N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide

N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide (PubChem CID 146253217) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide
PubChem CID146253217
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC NameN-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide
SMILESCOc1ccc(NC(=S)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C21H19NOS/c1-15-14-19(23-2)12-13-20(15)22-21(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,24)
InChIKeyBCBYXKMKDUSNNJ-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
N-(2,4-dimethoxyphenyl)-4-phenylbenzamide
CID 602380
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
1-(3,5-dichlorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 19678141
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138
3-amino-N-(4-methoxy-2-methylphenyl)-3-sulfanylidenepropanamide
CID 62872080
2-anilino-N-(4-methoxy-2-methylphenyl)acetamide
CID 62871353
N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
4-tert-butyl-N-(4-methoxy-2-methylphenyl)benzamide
CID 847793
5-iodo-N-(4-methoxy-2-methylphenyl)thiophene-3-carboxamide
CID 78948835
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
CID 86013134

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide (CID 146253217) is N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide is COc1ccc(NC(=S)c2ccc(-c3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide?
The InChIKey is BCBYXKMKDUSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS/c1-15-14-19(23-2)12-13-20(15)22-21(24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,24).
What are the key properties of N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide?
N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide has a molecular weight of 333.46 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-4-phenylbenzenecarbothioamide is sourced from PubChem (CID 146253217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).