1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea

C18H19N3S — CID 7930495

IUPAC1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C1/CCc2ccccc21
InChIInChI=1S/C18H19N3S/c1-12-6-5-7-13(2)17(12)19-18(22)21-20-16-11-10-14-8-3-4-9-15(14)16/h3-9H,10-11H2,1-2H3,(H2,19,21,22)/b20-16-
InChIKeyBUUIQYXLKIJOJV-SILNSSARSA-N
MW309.44 g/mol
LogP3.94
Rot. Bonds2

About 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea

1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 7930495) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea
PubChem CID7930495
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C1/CCc2ccccc21
InChIInChI=1S/C18H19N3S/c1-12-6-5-7-13(2)17(12)19-18(22)21-20-16-11-10-14-8-3-4-9-15(14)16/h3-9H,10-11H2,1-2H3,(H2,19,21,22)/b20-16-
InChIKeyBUUIQYXLKIJOJV-SILNSSARSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.94
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-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea (CID 7930495) is 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)N/N=C1/CCc2ccccc21.
What is the InChIKey of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is BUUIQYXLKIJOJV-SILNSSARSA-N. The full InChI is InChI=1S/C18H19N3S/c1-12-6-5-7-13(2)17(12)19-18(22)21-20-16-11-10-14-8-3-4-9-15(14)16/h3-9H,10-11H2,1-2H3,(H2,19,21,22)/b20-16-.
What are the key properties of 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea?
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 7930495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).