4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione

C10H15N3S — CID 83871671

IUPAC4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCCCC2
InChIInChI=1S/C10H15N3S/c1-11-9-7-5-3-2-4-6-8(7)12-10(14)13-9/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyHNHWOTGNVMPZRS-UHFFFAOYSA-N
MW209.32 g/mol
LogP2.45
Rot. Bonds1

About 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione

4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione (PubChem CID 83871671) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
PubChem CID83871671
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCCCC2
InChIInChI=1S/C10H15N3S/c1-11-9-7-5-3-2-4-6-8(7)12-10(14)13-9/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyHNHWOTGNVMPZRS-UHFFFAOYSA-N
XLogP2.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The IUPAC name of 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione (CID 83871671) is 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione is CNc1nc(=S)[nH]c2c1CCCCC2.
What is the InChIKey of 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
The InChIKey is HNHWOTGNVMPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-11-9-7-5-3-2-4-6-8(7)12-10(14)13-9/h2-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione?
4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione has a molecular weight of 209.32 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione is sourced from PubChem (CID 83871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).