2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine

C15H23N3S — CID 151109780

IUPAC2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine
SMILESCCC(C)SCc1ccc(C2N=C(N)CCN2)cc1
InChIInChI=1S/C15H23N3S/c1-3-11(2)19-10-12-4-6-13(7-5-12)15-17-9-8-14(16)18-15/h4-7,11,15,17H,3,8-10H2,1-2H3,(H2,16,18)
InChIKeyMPWMFLPJKVCIKY-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine

2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine (PubChem CID 151109780) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine
PubChem CID151109780
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine
SMILESCCC(C)SCc1ccc(C2N=C(N)CCN2)cc1
InChIInChI=1S/C15H23N3S/c1-3-11(2)19-10-12-4-6-13(7-5-12)15-17-9-8-14(16)18-15/h4-7,11,15,17H,3,8-10H2,1-2H3,(H2,16,18)
InChIKeyMPWMFLPJKVCIKY-UHFFFAOYSA-N
XLogP3.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine?
The IUPAC name of 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine (CID 151109780) is 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine.
What is the SMILES notation for 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine?
The canonical SMILES for 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine is CCC(C)SCc1ccc(C2N=C(N)CCN2)cc1.
What is the InChIKey of 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine?
The InChIKey is MPWMFLPJKVCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-3-11(2)19-10-12-4-6-13(7-5-12)15-17-9-8-14(16)18-15/h4-7,11,15,17H,3,8-10H2,1-2H3,(H2,16,18).
What are the key properties of 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine?
2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine has a molecular weight of 277.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butan-2-ylsulfanylmethyl)phenyl]-1,2,5,6-tetrahydropyrimidin-4-amine is sourced from PubChem (CID 151109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).