(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

C17H25N3S — CID 124536418

IUPAC(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NC2CCCCC2)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C17H25N3S/c1-10-14-13(9-12-15(14)17(12,2)3)20(19-10)16(21)18-11-7-5-4-6-8-11/h11-12,15H,4-9H2,1-3H3,(H,18,21)/t12-,15+/m0/s1
InChIKeyKRDBHIPSZWLZKN-SWLSCSKDSA-N
MW303.48 g/mol
LogP3.54
Rot. Bonds1

About (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (PubChem CID 124536418) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
PubChem CID124536418
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NC2CCCCC2)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C17H25N3S/c1-10-14-13(9-12-15(14)17(12,2)3)20(19-10)16(21)18-11-7-5-4-6-8-11/h11-12,15H,4-9H2,1-3H3,(H,18,21)/t12-,15+/m0/s1
InChIKeyKRDBHIPSZWLZKN-SWLSCSKDSA-N
XLogP3.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide 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

Methyl (3bs,4ar)-3-[(3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclo-penta[1,2-c]pyrazole-1-carbothioyl)-amino]propionate
CID 129760639
N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 3736245
N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 3757475
N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 3769387
N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 3799697
(3bS,4aR)-N-benzyl-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioamide
CID 905018
N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane
CID 143201268
(3bS,4aR)-N-cyclohexyl-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioamide
CID 905540
(3bS,4aR)-N-ethyl-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioamide
CID 1755593
(3bS,4aR)-N,3,4,4-tetramethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioamide
CID 11874201
(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 124536369
(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
CID 124536437

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The IUPAC name of (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (CID 124536418) is (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.
What is the SMILES notation for (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The canonical SMILES for (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is Cc1nn(C(=S)NC2CCCCC2)c2c1[C@H]1[C@H](C2)C1(C)C.
What is the InChIKey of (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The InChIKey is KRDBHIPSZWLZKN-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H25N3S/c1-10-14-13(9-12-15(14)17(12,2)3)20(19-10)16(21)18-11-7-5-4-6-8-11/h11-12,15H,4-9H2,1-3H3,(H,18,21)/t12-,15+/m0/s1.
What are the key properties of (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
(2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide has a molecular weight of 303.48 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is sourced from PubChem (CID 124536418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).