4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

C15H18N4S — CID 117102430

IUPAC4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(NCc2ccccc2)c2c([nH]1)CCNCC2
InChIInChI=1S/C15H18N4S/c20-15-18-13-7-9-16-8-6-12(13)14(19-15)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20)
InChIKeyGNOHXWXKYYDXCI-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.44
Rot. Bonds3

About 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione

4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (PubChem CID 117102430) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.

Molecular Properties

Compound Name4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
PubChem CID117102430
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
SMILESS=c1nc(NCc2ccccc2)c2c([nH]1)CCNCC2
InChIInChI=1S/C15H18N4S/c20-15-18-13-7-9-16-8-6-12(13)14(19-15)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20)
InChIKeyGNOHXWXKYYDXCI-UHFFFAOYSA-N
XLogP2.44
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101632
4-(cyclopentylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 117102363
N-benzyl-2-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 117102079
2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965871
N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
4-(azetidin-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 117102367
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
2-N,4-N,5-tribenzylpyrimidine-2,4-diamine
CID 95560173
6-(benzylamino)pyrazine-2,3,5-tricarbonitrile
CID 154109669
4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102417
5-N-benzyl-7-methyl-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium-1,5-diamine
CID 4739611

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The IUPAC name of 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione (CID 117102430) is 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione.
What is the SMILES notation for 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The canonical SMILES for 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is S=c1nc(NCc2ccccc2)c2c([nH]1)CCNCC2.
What is the InChIKey of 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
The InChIKey is GNOHXWXKYYDXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c20-15-18-13-7-9-16-8-6-12(13)14(19-15)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20).
What are the key properties of 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione?
4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione has a molecular weight of 286.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione is sourced from PubChem (CID 117102430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).