2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide

C18H22N2S — CID 81269794

IUPAC2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)CCc2ccccc2)ccc1C(N)=S
InChIInChI=1S/C18H22N2S/c1-13-12-16(10-11-17(13)18(19)21)20-14(2)8-9-15-6-4-3-5-7-15/h3-7,10-12,14,20H,8-9H2,1-2H3,(H2,19,21)
InChIKeyQTJVKAMOTUTDOQ-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.06
Rot. Bonds6

About 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide

2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide (PubChem CID 81269794) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
PubChem CID81269794
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)CCc2ccccc2)ccc1C(N)=S
InChIInChI=1S/C18H22N2S/c1-13-12-16(10-11-17(13)18(19)21)20-14(2)8-9-15-6-4-3-5-7-15/h3-7,10-12,14,20H,8-9H2,1-2H3,(H2,19,21)
InChIKeyQTJVKAMOTUTDOQ-UHFFFAOYSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
CID 81275979
N-(4-phenylbutan-2-yl)-4-propan-2-ylaniline
CID 43107704
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
3-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 43095548
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
2-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 107277559
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide (CID 81269794) is 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide is Cc1cc(NC(C)CCc2ccccc2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide?
The InChIKey is QTJVKAMOTUTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-12-16(10-11-17(13)18(19)21)20-14(2)8-9-15-6-4-3-5-7-15/h3-7,10-12,14,20H,8-9H2,1-2H3,(H2,19,21).
What are the key properties of 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide?
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide has a molecular weight of 298.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81269794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).