1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea

C20H23N3S — CID 6246151

IUPAC1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCc1ccc(C)c(NC(=S)N/N=C2\CCCCc3ccccc32)c1
InChIInChI=1S/C20H23N3S/c1-14-11-12-15(2)19(13-14)21-20(24)23-22-18-10-6-4-8-16-7-3-5-9-17(16)18/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H2,21,23,24)/b22-18+
InChIKeyNWVGHEMPUOSLMU-RELWKKBWSA-N
MW337.49 g/mol
LogP4.72
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea

1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (PubChem CID 6246151) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
PubChem CID6246151
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCc1ccc(C)c(NC(=S)N/N=C2\CCCCc3ccccc32)c1
InChIInChI=1S/C20H23N3S/c1-14-11-12-15(2)19(13-14)21-20(24)23-22-18-10-6-4-8-16-7-3-5-9-17(16)18/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H2,21,23,24)/b22-18+
InChIKeyNWVGHEMPUOSLMU-RELWKKBWSA-N
XLogP4.72
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6076216
1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
CID 7933475
1-[(Z)-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-methylphenyl)thiourea
CID 6523658
2,4-dimethyl-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]benzamide
CID 6525291
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 7930495
1-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-pyridin-3-ylthiourea
CID 6512939
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-ethylthiourea
CID 6284692
1-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934193
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(3-methylphenoxy)acetamide
CID 968541
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(2,6-dimethylanilino)propanamide
CID 3096488
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946523

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (CID 6246151) is 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is Cc1ccc(C)c(NC(=S)N/N=C2\CCCCc3ccccc32)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The InChIKey is NWVGHEMPUOSLMU-RELWKKBWSA-N. The full InChI is InChI=1S/C20H23N3S/c1-14-11-12-15(2)19(13-14)21-20(24)23-22-18-10-6-4-8-16-7-3-5-9-17(16)18/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H2,21,23,24)/b22-18+.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea has a molecular weight of 337.49 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is sourced from PubChem (CID 6246151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).