N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine

C17H18ClNS — CID 81159406

IUPACN-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1cccc(Sc2ccc(CNC3CC3)cc2Cl)c1
InChIInChI=1S/C17H18ClNS/c1-12-3-2-4-15(9-12)20-17-8-5-13(10-16(17)18)11-19-14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3
InChIKeyAVAPHHWMVBNDPR-UHFFFAOYSA-N
MW303.86 g/mol
LogP5.05
Rot. Bonds5

About N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 81159406) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID81159406
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC NameN-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1cccc(Sc2ccc(CNC3CC3)cc2Cl)c1
InChIInChI=1S/C17H18ClNS/c1-12-3-2-4-15(9-12)20-17-8-5-13(10-16(17)18)11-19-14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3
InChIKeyAVAPHHWMVBNDPR-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[(3-methylphenyl)methyl]cyclopropanamine
CID 16776498
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
3,4-dimethyl-N-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 64731806
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 81159406) is N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine is Cc1cccc(Sc2ccc(CNC3CC3)cc2Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is AVAPHHWMVBNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/c1-12-3-2-4-15(9-12)20-17-8-5-13(10-16(17)18)11-19-14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3.
What are the key properties of N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 303.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).