1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine

C14H19Cl2NS — CID 105151400

IUPAC1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cc(Cl)ccc1Cl)CC1CCSCC1
InChIInChI=1S/C14H19Cl2NS/c15-12-1-2-14(16)11(8-12)9-13(17)7-10-3-5-18-6-4-10/h1-2,8,10,13H,3-7,9,17H2
InChIKeyGBKDGVFKYBTASI-UHFFFAOYSA-N
MW304.29 g/mol
LogP4.40
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine

1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine (PubChem CID 105151400) has the molecular formula C14H19Cl2NS and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine
PubChem CID105151400
Molecular FormulaC14H19Cl2NS
Molecular Weight304.29 g/mol
Exact Mass303.06
IUPAC Name1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cc(Cl)ccc1Cl)CC1CCSCC1
InChIInChI=1S/C14H19Cl2NS/c15-12-1-2-14(16)11(8-12)9-13(17)7-10-3-5-18-6-4-10/h1-2,8,10,13H,3-7,9,17H2
InChIKeyGBKDGVFKYBTASI-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 102622980
1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 105175997
1-(2-chloro-5-fluorophenyl)-3-cyclohexylpropan-2-amine
CID 102622536
1-(2,5-dichlorophenyl)pent-4-en-2-amine
CID 116660415
1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105089308
1-(5-chloro-1-benzofuran-2-yl)-2-(thian-4-yl)ethanamine
CID 105185669
1-cyclopropyl-2-(2,4-dichlorophenyl)ethanamine
CID 62602404
1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)propan-2-amine
CID 65321380
1-(thian-4-yl)-3-thiophen-2-ylpropan-2-amine
CID 105134176
2-cyclopentyl-3-(2,5-dichlorophenyl)propan-1-amine
CID 112569673
1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
CID 105089697
1-(2,4-dichlorophenyl)-3-(3-ethoxycyclobutyl)propan-2-amine
CID 103168436

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine (CID 105151400) is 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine is NC(Cc1cc(Cl)ccc1Cl)CC1CCSCC1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine?
The InChIKey is GBKDGVFKYBTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NS/c15-12-1-2-14(16)11(8-12)9-13(17)7-10-3-5-18-6-4-10/h1-2,8,10,13H,3-7,9,17H2.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine?
1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine has a molecular weight of 304.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105151400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).