1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine

C8H13ClN2S — CID 115198993

IUPAC1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc(Cl)s1
InChIInChI=1S/C8H13ClN2S/c1-6(10)4-5-11-8-3-2-7(9)12-8/h2-3,6,11H,4-5,10H2,1H3
InChIKeyPRWFLFOFPBCMGH-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.55
Rot. Bonds4

About 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine

1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine (PubChem CID 115198993) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine
PubChem CID115198993
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc(Cl)s1
InChIInChI=1S/C8H13ClN2S/c1-6(10)4-5-11-8-3-2-7(9)12-8/h2-3,6,11H,4-5,10H2,1H3
InChIKeyPRWFLFOFPBCMGH-UHFFFAOYSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine?
The IUPAC name of 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine (CID 115198993) is 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine is CC(N)CCNc1ccc(Cl)s1.
What is the InChIKey of 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine?
The InChIKey is PRWFLFOFPBCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-6(10)4-5-11-8-3-2-7(9)12-8/h2-3,6,11H,4-5,10H2,1H3.
What are the key properties of 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine?
1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine has a molecular weight of 204.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chlorothiophen-2-yl)butane-1,3-diamine is sourced from PubChem (CID 115198993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).