N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine

C17H29N3S — CID 81425761

IUPACN-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
SMILESCCC(C)SCc1ncc2c(n1)CCC(CNC(C)C)C2
InChIInChI=1S/C17H29N3S/c1-5-13(4)21-11-17-19-10-15-8-14(9-18-12(2)3)6-7-16(15)20-17/h10,12-14,18H,5-9,11H2,1-4H3
InChIKeyDNPGPVSXGLSICJ-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.61
Rot. Bonds7

About N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine

N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine (PubChem CID 81425761) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
PubChem CID81425761
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
SMILESCCC(C)SCc1ncc2c(n1)CCC(CNC(C)C)C2
InChIInChI=1S/C17H29N3S/c1-5-13(4)21-11-17-19-10-15-8-14(9-18-12(2)3)6-7-16(15)20-17/h10,12-14,18H,5-9,11H2,1-4H3
InChIKeyDNPGPVSXGLSICJ-UHFFFAOYSA-N
XLogP3.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine (CID 81425761) is N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine is CCC(C)SCc1ncc2c(n1)CCC(CNC(C)C)C2.
What is the InChIKey of N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The InChIKey is DNPGPVSXGLSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-5-13(4)21-11-17-19-10-15-8-14(9-18-12(2)3)6-7-16(15)20-17/h10,12-14,18H,5-9,11H2,1-4H3.
What are the key properties of N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine has a molecular weight of 307.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine is sourced from PubChem (CID 81425761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).