4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

C9H13N3S — CID 83871510

IUPAC4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H13N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyLWSCPYSSBSUZIR-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.06
Rot. Bonds1

About 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (PubChem CID 83871510) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
PubChem CID83871510
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H13N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13)
InChIKeyLWSCPYSSBSUZIR-UHFFFAOYSA-N
XLogP2.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871671
4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
CID 83871875
4-(propan-2-ylamino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 117102094
4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
CID 83856400
4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 117102363
4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871679
4-(methylamino)-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidin-2-one
CID 83871658
N,2-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190766
4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 83871686
4-(dimethylamino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 83871820
N-methyl-2-pyrimidin-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351423
4-(methylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83862595

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The IUPAC name of 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (CID 83871510) is 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is CNc1nc(=S)[nH]c2c1CCCC2.
What is the InChIKey of 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The InChIKey is LWSCPYSSBSUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione has a molecular weight of 195.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is sourced from PubChem (CID 83871510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).