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

C17H25N3S — CID 3757475

IUPACN-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NC2CCCCC2)c2c1C1C(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)
InChIKeyKRDBHIPSZWLZKN-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.54
Rot. Bonds1

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

N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (PubChem CID 3757475) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
PubChem CID3757475
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NC2CCCCC2)c2c1C1C(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)
InChIKeyKRDBHIPSZWLZKN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (CID 3757475) is 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 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 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)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
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 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 3757475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).