1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea

C21H24N4S — CID 90379180

IUPAC1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
SMILESCc1ccc2c(c1)C1CCC/C(=N\NC(=S)Nc3ccccc3)C1N2C
InChIInChI=1S/C21H24N4S/c1-14-11-12-19-17(13-14)16-9-6-10-18(20(16)25(19)2)23-24-21(26)22-15-7-4-3-5-8-15/h3-5,7-8,11-13,16,20H,6,9-10H2,1-2H3,(H2,22,24,26)/b23-18+
InChIKeyWHUOTHNWXQGESF-PTGBLXJZSA-N
MW364.52 g/mol
LogP4.42
Rot. Bonds2

About 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea

1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea (PubChem CID 90379180) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
PubChem CID90379180
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
SMILESCc1ccc2c(c1)C1CCC/C(=N\NC(=S)Nc3ccccc3)C1N2C
InChIInChI=1S/C21H24N4S/c1-14-11-12-19-17(13-14)16-9-6-10-18(20(16)25(19)2)23-24-21(26)22-15-7-4-3-5-8-15/h3-5,7-8,11-13,16,20H,6,9-10H2,1-2H3,(H2,22,24,26)/b23-18+
InChIKeyWHUOTHNWXQGESF-PTGBLXJZSA-N
XLogP4.42
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
CID 123364882
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
CID 6271679
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
1-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiourea
CID 50858282
2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid
CID 27331592
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
CID 11398087
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea
CID 52953126
6,9-dimethyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline
CID 58956399

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea (CID 90379180) is 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea is Cc1ccc2c(c1)C1CCC/C(=N\NC(=S)Nc3ccccc3)C1N2C.
What is the InChIKey of 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The InChIKey is WHUOTHNWXQGESF-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H24N4S/c1-14-11-12-19-17(13-14)16-9-6-10-18(20(16)25(19)2)23-24-21(26)22-15-7-4-3-5-8-15/h3-5,7-8,11-13,16,20H,6,9-10H2,1-2H3,(H2,22,24,26)/b23-18+.
What are the key properties of 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea has a molecular weight of 364.52 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 90379180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).