2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide

C15H24N2S — CID 114017059

IUPAC2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
SMILESCCCCCC(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-4-5-6-7-12(3)17-14-9-8-11(2)10-13(14)15(16)18/h8-10,12,17H,4-7H2,1-3H3,(H2,16,18)
InChIKeyWVYVBEZORFEAMZ-UHFFFAOYSA-N
MW264.44 g/mol
LogP4.01
Rot. Bonds7

About 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide

2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide (PubChem CID 114017059) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
PubChem CID114017059
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
SMILESCCCCCC(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-4-5-6-7-12(3)17-14-9-8-11(2)10-13(14)15(16)18/h8-10,12,17H,4-7H2,1-3H3,(H2,16,18)
InChIKeyWVYVBEZORFEAMZ-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 54.01
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

5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
CID 107929284
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
2-fluoro-4-methyl-N-octan-2-ylaniline
CID 43130115
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
CID 107928693
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
N-heptan-2-yl-5-methyl-2-(methylamino)benzamide
CID 62509942
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide (CID 114017059) is 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide is CCCCCC(C)Nc1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide?
The InChIKey is WVYVBEZORFEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-4-5-6-7-12(3)17-14-9-8-11(2)10-13(14)15(16)18/h8-10,12,17H,4-7H2,1-3H3,(H2,16,18).
What are the key properties of 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide?
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 114017059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).