1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine

C14H20BrNS — CID 105089697

IUPAC1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cccc(Br)c1)CC1CCSCC1
InChIInChI=1S/C14H20BrNS/c15-13-3-1-2-12(8-13)10-14(16)9-11-4-6-17-7-5-11/h1-3,8,11,14H,4-7,9-10,16H2
InChIKeyASGPLBBCPBHJFX-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.85
Rot. Bonds4

About 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine

1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine (PubChem CID 105089697) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
PubChem CID105089697
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cccc(Br)c1)CC1CCSCC1
InChIInChI=1S/C14H20BrNS/c15-13-3-1-2-12(8-13)10-14(16)9-11-4-6-17-7-5-11/h1-3,8,11,14H,4-7,9-10,16H2
InChIKeyASGPLBBCPBHJFX-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
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1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-(3-bromophenyl)-3-pyrrolidin-1-ylpropan-2-amine
CID 82307455
N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine
CID 115713987
1-(2,5-dichlorophenyl)-3-(thian-4-yl)propan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine (CID 105089697) is 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine is NC(Cc1cccc(Br)c1)CC1CCSCC1.
What is the InChIKey of 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine?
The InChIKey is ASGPLBBCPBHJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c15-13-3-1-2-12(8-13)10-14(16)9-11-4-6-17-7-5-11/h1-3,8,11,14H,4-7,9-10,16H2.
What are the key properties of 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine?
1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine has a molecular weight of 314.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105089697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).