N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine

C13H18ClNS — CID 80601357

IUPACN-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESClc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H18ClNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2
InChIKeyLXVJNAKBKMVMJR-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.72
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine

N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80601357) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80601357
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESClc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H18ClNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2
InChIKeyLXVJNAKBKMVMJR-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[(3-chlorophenyl)methyl]-1-[(3S)-piperidin-3-yl]methanamine
CID 95731896

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine (CID 80601357) is N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine is Clc1cccc(CNCC2CCCCS2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is LXVJNAKBKMVMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 255.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80601357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).