2-(4-methylpentylamino)benzenecarbothioamide

C13H20N2S — CID 63004209

IUPAC2-(4-methylpentylamino)benzenecarbothioamide
SMILESCC(C)CCCNc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2S/c1-10(2)6-5-9-15-12-8-4-3-7-11(12)13(14)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,14,16)
InChIKeyUCVPHLFQGIZPKQ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-methylpentylamino)benzenecarbothioamide

2-(4-methylpentylamino)benzenecarbothioamide (PubChem CID 63004209) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(4-methylpentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-methylpentylamino)benzenecarbothioamide
PubChem CID63004209
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(4-methylpentylamino)benzenecarbothioamide
SMILESCC(C)CCCNc1ccccc1C(N)=S
InChIInChI=1S/C13H20N2S/c1-10(2)6-5-9-15-12-8-4-3-7-11(12)13(14)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,14,16)
InChIKeyUCVPHLFQGIZPKQ-UHFFFAOYSA-N
XLogP3.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
CID 28601359
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
2-methoxy-N-(4-methylpentyl)aniline
CID 83156470
2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
N-(2-carbamothioylphenyl)-2-(3-methylbutoxy)acetamide
CID 24707112

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentylamino)benzenecarbothioamide?
The IUPAC name of 2-(4-methylpentylamino)benzenecarbothioamide (CID 63004209) is 2-(4-methylpentylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(4-methylpentylamino)benzenecarbothioamide?
The canonical SMILES for 2-(4-methylpentylamino)benzenecarbothioamide is CC(C)CCCNc1ccccc1C(N)=S.
What is the InChIKey of 2-(4-methylpentylamino)benzenecarbothioamide?
The InChIKey is UCVPHLFQGIZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10(2)6-5-9-15-12-8-4-3-7-11(12)13(14)16/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,14,16).
What are the key properties of 2-(4-methylpentylamino)benzenecarbothioamide?
2-(4-methylpentylamino)benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentylamino)benzenecarbothioamide is sourced from PubChem (CID 63004209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).