4-anilinobenzenecarbothioamide

C13H12N2S — CID 3008553

IUPAC4-anilinobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H12N2S/c14-13(16)10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,15H,(H2,14,16)
InChIKeyYFMDHNNQSIBUSY-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.06
Rot. Bonds3

About 4-anilinobenzenecarbothioamide

4-anilinobenzenecarbothioamide (PubChem CID 3008553) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-anilinobenzenecarbothioamide.

Molecular Properties

Compound Name4-anilinobenzenecarbothioamide
PubChem CID3008553
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name4-anilinobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H12N2S/c14-13(16)10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,15H,(H2,14,16)
InChIKeyYFMDHNNQSIBUSY-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide
CID 54604425
[(E)-1-(4-anilinophenyl)ethylideneamino]thiourea
CID 11737693
hydrazine;N-phenylaniline
CID 159755629
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
CID 107366491
azane;N-phenylaniline
CID 67074378
bis(N-phenylaniline);1,2,2-triphenylethenylbenzene
CID 159300087
tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175486042
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-(4-carbamothioylphenyl)benzenecarbothioamide
CID 101047178
5-anilino-1H-imidazole-2-carbothioamide
CID 139665842

Frequently Asked Questions

What is the IUPAC name of 4-anilinobenzenecarbothioamide?
The IUPAC name of 4-anilinobenzenecarbothioamide (CID 3008553) is 4-anilinobenzenecarbothioamide.
What is the SMILES notation for 4-anilinobenzenecarbothioamide?
The canonical SMILES for 4-anilinobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-anilinobenzenecarbothioamide?
The InChIKey is YFMDHNNQSIBUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-13(16)10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,15H,(H2,14,16).
What are the key properties of 4-anilinobenzenecarbothioamide?
4-anilinobenzenecarbothioamide has a molecular weight of 228.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilinobenzenecarbothioamide is sourced from PubChem (CID 3008553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).