1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine

C15H22ClNS — CID 103910777

IUPAC1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCC1CCSCC1
InChIInChI=1S/C15H22ClNS/c1-12(10-13-2-4-15(16)5-3-13)17-11-14-6-8-18-9-7-14/h2-5,12,14,17H,6-11H2,1H3
InChIKeyVSADBULADXTKFQ-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.00
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine

1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine (PubChem CID 103910777) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine
PubChem CID103910777
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCC1CCSCC1
InChIInChI=1S/C15H22ClNS/c1-12(10-13-2-4-15(16)5-3-13)17-11-14-6-8-18-9-7-14/h2-5,12,14,17H,6-11H2,1H3
InChIKeyVSADBULADXTKFQ-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79707723
4-[2-(thiolan-3-ylmethylamino)propyl]phenol
CID 107166188
N-(cyclopropylmethyl)-1-(4-methylphenyl)propan-2-amine
CID 115708864
1-(4-chlorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105085436
(2R)-1-(4-chlorophenyl)-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]propan-2-amine
CID 97116075
[1-(4-chlorophenyl)-3-(thian-4-yl)propan-2-yl]hydrazine
CID 105283379
1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625455
N-(cyclopentylmethyl)-1-phenylpropan-2-amine
CID 63012592
2-N-(thian-4-ylmethyl)propane-1,2-diamine
CID 103391033
(1S)-1-(4-chlorophenyl)-N-(cyclobutylmethyl)ethanamine
CID 81352222
N-[1-(4-chlorophenyl)propan-2-yl]-4-propan-2-ylcyclohexan-1-amine
CID 63428446
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine (CID 103910777) is 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine is CC(Cc1ccc(Cl)cc1)NCC1CCSCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine?
The InChIKey is VSADBULADXTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-12(10-13-2-4-15(16)5-3-13)17-11-14-6-8-18-9-7-14/h2-5,12,14,17H,6-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine?
1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine has a molecular weight of 283.87 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 103910777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).