2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide

C14H22N2S — CID 62303796

IUPAC2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
SMILESCCCC(CC)Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-4-6-11(5-2)16-13-9-10(3)7-8-12(13)14(15)17/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyUBMJJVSOXJZGNK-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.62
Rot. Bonds6

About 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide

2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide (PubChem CID 62303796) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
PubChem CID62303796
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
SMILESCCCC(CC)Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-4-6-11(5-2)16-13-9-10(3)7-8-12(13)14(15)17/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyUBMJJVSOXJZGNK-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.62
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

4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
4-methoxy-2-(1-methoxypentan-2-ylamino)benzenecarbothioamide
CID 81306180
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
CID 62301266
2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
CID 55057358
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide (CID 62303796) is 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide is CCCC(CC)Nc1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide?
The InChIKey is UBMJJVSOXJZGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-6-11(5-2)16-13-9-10(3)7-8-12(13)14(15)17/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17).
What are the key properties of 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide?
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62303796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).