N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine

C12H18ClNS2 — CID 107166367

IUPACN-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(Cl)cs2)C1
InChIInChI=1S/C12H18ClNS2/c1-15-11-4-2-3-10(6-11)14-7-12-5-9(13)8-16-12/h5,8,10-11,14H,2-4,6-7H2,1H3
InChIKeyMXZJCXMFKNZSNN-UHFFFAOYSA-N
MW275.87 g/mol
LogP4.17
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine

N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine (PubChem CID 107166367) has the molecular formula C12H18ClNS2 and a molecular weight of 275.87 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
PubChem CID107166367
Molecular FormulaC12H18ClNS2
Molecular Weight275.87 g/mol
Exact Mass275.06
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(Cl)cs2)C1
InChIInChI=1S/C12H18ClNS2/c1-15-11-4-2-3-10(6-11)14-7-12-5-9(13)8-16-12/h5,8,10-11,14H,2-4,6-7H2,1H3
InChIKeyMXZJCXMFKNZSNN-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 79419388
N-[(4-chlorothiophen-2-yl)methyl]-1-methylpiperidin-4-amine
CID 79420660
N-[(3-chloro-4-methylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122241
4-N-[(4-chlorothiophen-2-yl)methyl]cyclohexane-1,4-diamine
CID 79420437
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
3-methylsulfanyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 103701381
cis-(1R,2S)-N-[(4-chlorothiophen-2-yl)methyl]-2-fluorocyclopentan-1-amine
CID 130831511
N-[(4-ethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103675931
N-(furan-2-ylmethyl)-3-methylsulfanylcyclohexan-1-amine
CID 115633827
3-methylsulfanyl-N-(1,3-thiazol-5-ylmethyl)cyclopentan-1-amine
CID 115732660
trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
CID 93287197
methyl 2-[5-[[(3-methylsulfanylcyclohexyl)amino]methyl]thiophen-2-yl]acetate
CID 103923019

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine (CID 107166367) is N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine is CSC1CCCC(NCc2cc(Cl)cs2)C1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The InChIKey is MXZJCXMFKNZSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS2/c1-15-11-4-2-3-10(6-11)14-7-12-5-9(13)8-16-12/h5,8,10-11,14H,2-4,6-7H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine?
N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine has a molecular weight of 275.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 107166367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).