2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C17H21N3S — CID 66088183

IUPAC2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCc1cccc(SCc2nc(N)c3c(n2)CCCCC3)c1
InChIInChI=1S/C17H21N3S/c1-12-6-5-7-13(10-12)21-11-16-19-15-9-4-2-3-8-14(15)17(18)20-16/h5-7,10H,2-4,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyXKGNSBIGXSABEK-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.93
Rot. Bonds3

About 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 66088183) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID66088183
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCc1cccc(SCc2nc(N)c3c(n2)CCCCC3)c1
InChIInChI=1S/C17H21N3S/c1-12-6-5-7-13(10-12)21-11-16-19-15-9-4-2-3-8-14(15)17(18)20-16/h5-7,10H,2-4,8-9,11H2,1H3,(H2,18,19,20)
InChIKeyXKGNSBIGXSABEK-UHFFFAOYSA-N
XLogP3.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66143223
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66053879
6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66088954
2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66148327
2-[(3-chlorophenyl)sulfanylmethyl]-N-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 66147290
2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 65137814
[2-[(3-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]hydrazine
CID 66072112
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
2-(butan-2-ylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 65140979
2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351504
6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66087798

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 66088183) is 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Cc1cccc(SCc2nc(N)c3c(n2)CCCCC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is XKGNSBIGXSABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12-6-5-7-13(10-12)21-11-16-19-15-9-4-2-3-8-14(15)17(18)20-16/h5-7,10H,2-4,8-9,11H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 299.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)sulfanylmethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 66088183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).