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

C19H21N3S — CID 7933475

IUPAC1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C19H21N3S/c1-14-8-2-6-12-17(14)20-19(23)22-21-18-13-7-4-10-15-9-3-5-11-16(15)18/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3,(H2,20,22,23)/b21-18+
InChIKeyVKUYVWCEQPOXEO-DYTRJAOYSA-N
MW323.47 g/mol
LogP4.41
Rot. Bonds2

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

1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (PubChem CID 7933475) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
PubChem CID7933475
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C1\CCCCc2ccccc21
InChIInChI=1S/C19H21N3S/c1-14-8-2-6-12-17(14)20-19(23)22-21-18-13-7-4-10-15-9-3-5-11-16(15)18/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3,(H2,20,22,23)/b21-18+
InChIKeyVKUYVWCEQPOXEO-DYTRJAOYSA-N
XLogP4.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea (CID 7933475) is 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is Cc1ccccc1NC(=S)N/N=C1\CCCCc2ccccc21.
What is the InChIKey of 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
The InChIKey is VKUYVWCEQPOXEO-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14-8-2-6-12-17(14)20-19(23)22-21-18-13-7-4-10-15-9-3-5-11-16(15)18/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3,(H2,20,22,23)/b21-18+.
What are the key properties of 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea?
1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea has a molecular weight of 323.47 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea is sourced from PubChem (CID 7933475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).