(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

C22H25N3S2 — CID 7195298

IUPAC(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESS=C(NC1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C22H25N3S2/c26-22(23-16-8-2-1-3-9-16)25-21(19-11-6-14-27-19)18-13-12-15-7-4-5-10-17(15)20(18)24-25/h4-7,10-11,14,16,18,21H,1-3,8-9,12-13H2,(H,23,26)/t18-,21-/m0/s1
InChIKeyQCJXVHCVRQZOHK-RXVVDRJESA-N
MW395.60 g/mol
LogP5.28
Rot. Bonds2

About (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide

(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (PubChem CID 7195298) has the molecular formula C22H25N3S2 and a molecular weight of 395.60 g/mol. Its IUPAC name is (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
PubChem CID7195298
Molecular FormulaC22H25N3S2
Molecular Weight395.60 g/mol
Exact Mass395.15
IUPAC Name(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
SMILESS=C(NC1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1
InChIInChI=1S/C22H25N3S2/c26-22(23-16-8-2-1-3-9-16)25-21(19-11-6-14-27-19)18-13-12-15-7-4-5-10-17(15)20(18)24-25/h4-7,10-11,14,16,18,21H,1-3,8-9,12-13H2,(H,23,26)/t18-,21-/m0/s1
InChIKeyQCJXVHCVRQZOHK-RXVVDRJESA-N
XLogP5.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.60
LogP ≤ 55.28
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 (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The IUPAC name of (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide (CID 7195298) is (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The canonical SMILES for (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is S=C(NC1CCCCC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1.
What is the InChIKey of (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
The InChIKey is QCJXVHCVRQZOHK-RXVVDRJESA-N. The full InChI is InChI=1S/C22H25N3S2/c26-22(23-16-8-2-1-3-9-16)25-21(19-11-6-14-27-19)18-13-12-15-7-4-5-10-17(15)20(18)24-25/h4-7,10-11,14,16,18,21H,1-3,8-9,12-13H2,(H,23,26)/t18-,21-/m0/s1.
What are the key properties of (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide?
(3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide has a molecular weight of 395.60 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-N-cyclohexyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide is sourced from PubChem (CID 7195298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).