3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide

C13H20N2S — CID 60929071

IUPAC3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H20N2S/c1-4-11(5-2)15-12-7-6-10(13(14)16)8-9(12)3/h6-8,11,15H,4-5H2,1-3H3,(H2,14,16)
InChIKeyBZMSBJGZUWAXKI-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.23
Rot. Bonds5

About 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide

3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide (PubChem CID 60929071) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
PubChem CID60929071
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H20N2S/c1-4-11(5-2)15-12-7-6-10(13(14)16)8-9(12)3/h6-8,11,15H,4-5H2,1-3H3,(H2,14,16)
InChIKeyBZMSBJGZUWAXKI-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.23
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

2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
CID 60929588
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4,6-dimethyl-3-N-pentan-3-ylbenzene-1,3-diamine
CID 104757851
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
5-amino-2-(pentan-3-ylamino)benzamide
CID 61311719

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide (CID 60929071) is 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide is CCC(CC)Nc1ccc(C(N)=S)cc1C.
What is the InChIKey of 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The InChIKey is BZMSBJGZUWAXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-11(5-2)15-12-7-6-10(13(14)16)8-9(12)3/h6-8,11,15H,4-5H2,1-3H3,(H2,14,16).
What are the key properties of 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 60929071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).