4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide

C13H24N2OS — CID 79956852

IUPAC4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide
SMILESCC1SCCCC1NC1CCC(C(N)=O)CC1
InChIInChI=1S/C13H24N2OS/c1-9-12(3-2-8-17-9)15-11-6-4-10(5-7-11)13(14)16/h9-12,15H,2-8H2,1H3,(H2,14,16)
InChIKeyWQANADFSUQRSJI-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.90
Rot. Bonds3

About 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide

4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide (PubChem CID 79956852) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide
PubChem CID79956852
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide
SMILESCC1SCCCC1NC1CCC(C(N)=O)CC1
InChIInChI=1S/C13H24N2OS/c1-9-12(3-2-8-17-9)15-11-6-4-10(5-7-11)13(14)16/h9-12,15H,2-8H2,1H3,(H2,14,16)
InChIKeyWQANADFSUQRSJI-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dimethylcyclohexyl)amino]cyclohexane-1-carboxamide
CID 64761066
N-(1,1-dioxothian-4-yl)-2-methylthian-3-amine
CID 79957007
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
2-[(2-methylthian-3-yl)amino]propanamide
CID 79957724
4-[(5-methyl-2-propan-2-ylcyclohexyl)amino]cyclohexane-1-carboxamide
CID 43748782
[2-[(2-methylthian-3-yl)amino]cyclohexyl]methanol
CID 106359743
2-methyl-N-(2-methylcyclohexyl)thian-3-amine
CID 79956809
N-(2-methylthian-3-yl)-1-propylpiperidin-4-amine
CID 79956542
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)cyclohexane-1-carboxamide
CID 82853124
cyclohexane;cyclohexane-1,4-dicarboxamide
CID 70276765
4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]cyclohexane-1-carboxamide
CID 54914234
4-[(4,4-dimethylthian-3-yl)amino]cyclohexane-1-carboxamide
CID 79948097

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide (CID 79956852) is 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide is CC1SCCCC1NC1CCC(C(N)=O)CC1.
What is the InChIKey of 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide?
The InChIKey is WQANADFSUQRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-9-12(3-2-8-17-9)15-11-6-4-10(5-7-11)13(14)16/h9-12,15H,2-8H2,1H3,(H2,14,16).
What are the key properties of 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide?
4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 256.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthian-3-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 79956852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).