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

C14H22N2S — CID 81276365

IUPAC4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
SMILESCCCCC(C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-4-5-6-11(3)16-12-7-8-13(14(15)17)10(2)9-12/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyZAKHOWLIMWNEED-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.62
Rot. Bonds6

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

4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide (PubChem CID 81276365) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
PubChem CID81276365
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
SMILESCCCCC(C)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-4-5-6-11(3)16-12-7-8-13(14(15)17)10(2)9-12/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyZAKHOWLIMWNEED-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

2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-(hexan-2-ylamino)pyridine-2-carbothioamide
CID 62924886
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
4-(hexan-2-ylamino)benzamide
CID 43760421
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
2-chloro-5-(heptan-2-ylamino)benzamide
CID 43713383
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844

Frequently Asked Questions

What is the IUPAC name of 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide (CID 81276365) is 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide is CCCCC(C)Nc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide?
The InChIKey is ZAKHOWLIMWNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-5-6-11(3)16-12-7-8-13(14(15)17)10(2)9-12/h7-9,11,16H,4-6H2,1-3H3,(H2,15,17).
What are the key properties of 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide?
4-(hexan-2-ylamino)-2-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 4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).