2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide

C15H24N2S — CID 81277688

IUPAC2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)CCC(C)C)ccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-10(2)5-6-12(4)17-13-7-8-14(15(16)18)11(3)9-13/h7-10,12,17H,5-6H2,1-4H3,(H2,16,18)
InChIKeyZCCBCHNMFBVWJF-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.87
Rot. Bonds6

About 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide

2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide (PubChem CID 81277688) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
PubChem CID81277688
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
SMILESCc1cc(NC(C)CCC(C)C)ccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-10(2)5-6-12(4)17-13-7-8-14(15(16)18)11(3)9-13/h7-10,12,17H,5-6H2,1-4H3,(H2,16,18)
InChIKeyZCCBCHNMFBVWJF-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.87
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-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide (CID 81277688) is 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide is Cc1cc(NC(C)CCC(C)C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide?
The InChIKey is ZCCBCHNMFBVWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-10(2)5-6-12(4)17-13-7-8-14(15(16)18)11(3)9-13/h7-10,12,17H,5-6H2,1-4H3,(H2,16,18).
What are the key properties of 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide?
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81277688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).