4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide

C17H26N2S — CID 81278074

IUPAC4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C2CCC(C)(C)CC2)ccc1C(N)=S
InChIInChI=1S/C17H26N2S/c1-12-11-14(5-6-15(12)16(18)20)19(4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3,(H2,18,20)
InChIKeyAMIZAPIFEWRGGD-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.03
Rot. Bonds3

About 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide

4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide (PubChem CID 81278074) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
PubChem CID81278074
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C2CCC(C)(C)CC2)ccc1C(N)=S
InChIInChI=1S/C17H26N2S/c1-12-11-14(5-6-15(12)16(18)20)19(4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3,(H2,18,20)
InChIKeyAMIZAPIFEWRGGD-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.03
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-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738824
2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 107279366
2-methyl-4-[methyl-[4-(methylamino)cyclohexyl]amino]benzamide
CID 81279279
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81277385
2-methyl-4-[methyl(pyrrolidin-3-yl)amino]benzamide
CID 81279435
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
4-N-cyclopentyl-4-N,2-dimethylbenzene-1,4-diamine
CID 43436341
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
CID 81277988

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide (CID 81278074) is 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide is Cc1cc(N(C)C2CCC(C)(C)CC2)ccc1C(N)=S.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide?
The InChIKey is AMIZAPIFEWRGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12-11-14(5-6-15(12)16(18)20)19(4)13-7-9-17(2,3)10-8-13/h5-6,11,13H,7-10H2,1-4H3,(H2,18,20).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide?
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide has a molecular weight of 290.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).