(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

C25H31N5S — CID 15317888

IUPAC(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESCN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H31N5S/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(19)27-30(25(26)31)24(22)18-10-14-21(15-11-18)29(3)4/h8-16,22,24H,5-7H2,1-4H3,(H2,26,31)/b19-16+/t22-,24-/m0/s1
InChIKeyMVHSLZMRKZFDTM-PPIOEHGWSA-N
MW433.63 g/mol
LogP4.66
Rot. Bonds4

About (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide

(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (PubChem CID 15317888) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
PubChem CID15317888
Molecular FormulaC25H31N5S
Molecular Weight433.63 g/mol
Exact Mass433.23
IUPAC Name(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
SMILESCN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H31N5S/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(19)27-30(25(26)31)24(22)18-10-14-21(15-11-18)29(3)4/h8-16,22,24H,5-7H2,1-4H3,(H2,26,31)/b19-16+/t22-,24-/m0/s1
InChIKeyMVHSLZMRKZFDTM-PPIOEHGWSA-N
XLogP4.66
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7313133
(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 7640479
(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 40736967
2-[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 3497527
[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 4249205
2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 25358642
1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 129449602
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
(2-chloro-5-nitrophenyl)-[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6107758
1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 40736035
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
3-[(3S,3aS,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 92853115

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The IUPAC name of (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide (CID 15317888) is (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide.
What is the SMILES notation for (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The canonical SMILES for (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
The InChIKey is MVHSLZMRKZFDTM-PPIOEHGWSA-N. The full InChI is InChI=1S/C25H31N5S/c1-28(2)20-12-8-17(9-13-20)16-19-6-5-7-22-23(19)27-30(25(26)31)24(22)18-10-14-21(15-11-18)29(3)4/h8-16,22,24H,5-7H2,1-4H3,(H2,26,31)/b19-16+/t22-,24-/m0/s1.
What are the key properties of (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide?
(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide has a molecular weight of 433.63 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide is sourced from PubChem (CID 15317888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).