3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine

C7H15N3S — CID 651302

IUPAC3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine
SMILESNCCCSC1=NCCCN1
InChIInChI=1S/C7H15N3S/c8-3-1-6-11-7-9-4-2-5-10-7/h1-6,8H2,(H,9,10)
InChIKeyYPCOJUAVYIGETB-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.42
Rot. Bonds3

About 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine

3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine (PubChem CID 651302) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine
PubChem CID651302
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine
SMILESNCCCSC1=NCCCN1
InChIInChI=1S/C7H15N3S/c8-3-1-6-11-7-9-4-2-5-10-7/h1-6,8H2,(H,9,10)
InChIKeyYPCOJUAVYIGETB-UHFFFAOYSA-N
XLogP0.42
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine?
The IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine (CID 651302) is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine is NCCCSC1=NCCCN1.
What is the InChIKey of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine?
The InChIKey is YPCOJUAVYIGETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c8-3-1-6-11-7-9-4-2-5-10-7/h1-6,8H2,(H,9,10).
What are the key properties of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine?
3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine has a molecular weight of 173.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 651302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).