4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C13H21N3S — CID 3891145

IUPAC4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCC(CC)c1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C13H21N3S/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyUKVRYEPZYMVIRL-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.79
Rot. Bonds3

About 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3891145) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3891145
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCC(CC)c1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C13H21N3S/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyUKVRYEPZYMVIRL-UHFFFAOYSA-N
XLogP3.79
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.79
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-pentan-3-yl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3297399
4-(4-fluorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3358925
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
4-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4022870
4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5226070
1-methyl-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042100
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4269053
4-methyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine
CID 172583956
2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136983325
4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3993026
4-methylsulfanyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
CID 83871875

Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3891145) is 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CCC(CC)c1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is UKVRYEPZYMVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-9(4-2)11-10-7-5-6-8-14-12(10)16-13(17)15-11/h9H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 251.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3891145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).