4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C14H13Cl2N3S — CID 5124169

IUPAC4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2
InChIInChI=1S/C14H13Cl2N3S/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyHPFANEJBMPGDSB-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.86
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 5124169) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID5124169
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESS=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2
InChIInChI=1S/C14H13Cl2N3S/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20)
InChIKeyHPFANEJBMPGDSB-UHFFFAOYSA-N
XLogP4.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.86
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-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 5124169) is 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is S=c1nc2c(c(-c3ccc(Cl)c(Cl)c3)[nH]1)CCCCN2.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is HPFANEJBMPGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-10-5-4-8(7-11(10)16)12-9-3-1-2-6-17-13(9)19-14(20)18-12/h4-5,7H,1-3,6H2,(H2,17,18,19,20).
What are the key properties of 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 326.25 g/mol, XLogP of 4.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 5124169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).