10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione

C16H23N3S — CID 15744956

IUPAC10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
SMILESCCCN(CCC)C1Cc2cccc3[nH]c(=S)n(c23)C1
InChIInChI=1S/C16H23N3S/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20)
InChIKeyWEUPAXGYFOUDLZ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.75
Rot. Bonds5

About 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione

10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione (PubChem CID 15744956) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione.

Molecular Properties

Compound Name10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
PubChem CID15744956
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
SMILESCCCN(CCC)C1Cc2cccc3[nH]c(=S)n(c23)C1
InChIInChI=1S/C16H23N3S/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20)
InChIKeyWEUPAXGYFOUDLZ-UHFFFAOYSA-N
XLogP3.75
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sumanirole
CID 9818479
Methyl-2-mercaptobenzimidazole
CID 3034478
(5R)-5,6-Dihydro-5-(propylamino)-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one
CID 132955
(5S)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione
CID 3000236
4-Methyl-1,3-dihydrobenzimidazole-2-thione;ZINC
CID 57358321
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 805906
1,3-Dihydro-1-(1-methylethyl)-5-(trifluoromethyl)-2H-benzimidazole-2-thione
CID 2747503
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
(10R)-10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
CID 44275616
(10R)-10-(dipropylamino)-3-propyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 127047229
(Cyclopentylamino)(2-methylindolinyl)methane-1-thione
CID 19686716
N-cyclopropyl-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 19686774

Frequently Asked Questions

What is the IUPAC name of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione?
The IUPAC name of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione (CID 15744956) is 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione.
What is the SMILES notation for 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione?
The canonical SMILES for 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione is CCCN(CCC)C1Cc2cccc3[nH]c(=S)n(c23)C1.
What is the InChIKey of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione?
The InChIKey is WEUPAXGYFOUDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-8-18(9-4-2)13-10-12-6-5-7-14-15(12)19(11-13)16(20)17-14/h5-7,13H,3-4,8-11H2,1-2H3,(H,17,20).
What are the key properties of 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione?
10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione has a molecular weight of 289.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione is sourced from PubChem (CID 15744956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).