4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide

C16H24N2S — CID 81277092

IUPAC4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C2CCCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-12-11-14(9-10-15(12)16(17)19)18(2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H2,17,19)
InChIKeyUIGREYQEBZIDCZ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.79
Rot. Bonds3

About 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide

4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81277092) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81277092
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C2CCCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-12-11-14(9-10-15(12)16(17)19)18(2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H2,17,19)
InChIKeyUIGREYQEBZIDCZ-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
CID 81278074
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738824
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
4-N-cyclopentyl-4-N,2-dimethylbenzene-1,4-diamine
CID 43436341
2-amino-5-[cycloheptyl(methyl)amino]benzamide
CID 61305211
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
2-methyl-4-[methyl-[4-(methylamino)cyclohexyl]amino]benzamide
CID 81279279
2-amino-5-[cyclopentyl(methyl)amino]benzamide
CID 61307306
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606

Frequently Asked Questions

What is the IUPAC name of 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide (CID 81277092) is 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(N(C)C2CCCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is UIGREYQEBZIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-11-14(9-10-15(12)16(17)19)18(2)13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H2,17,19).
What are the key properties of 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide?
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).