5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine

C10H14ClN3S — CID 115674171

IUPAC5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine
SMILESClc1cnc(NCC2CCSCC2)nc1
InChIInChI=1S/C10H14ClN3S/c11-9-6-13-10(14-7-9)12-5-8-1-3-15-4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyUEOHBFBQRCASIS-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.69
Rot. Bonds3

About 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine

5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine (PubChem CID 115674171) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine
PubChem CID115674171
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine
SMILESClc1cnc(NCC2CCSCC2)nc1
InChIInChI=1S/C10H14ClN3S/c11-9-6-13-10(14-7-9)12-5-8-1-3-15-4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyUEOHBFBQRCASIS-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine (CID 115674171) is 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine is Clc1cnc(NCC2CCSCC2)nc1.
What is the InChIKey of 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine?
The InChIKey is UEOHBFBQRCASIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c11-9-6-13-10(14-7-9)12-5-8-1-3-15-4-2-8/h6-8H,1-5H2,(H,12,13,14).
What are the key properties of 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine?
5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine has a molecular weight of 243.76 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(thian-4-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 115674171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).