1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea

C17H16FN3S — CID 8870866

IUPAC1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NN=C2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H16FN3S/c18-15-7-5-12(6-8-15)11-19-17(22)21-20-16-9-13-3-1-2-4-14(13)10-16/h1-8H,9-11H2,(H2,19,21,22)
InChIKeyCMWZCADKEJSDFV-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.94
Rot. Bonds3

About 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea

1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8870866) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8870866
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NN=C2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H16FN3S/c18-15-7-5-12(6-8-15)11-19-17(22)21-20-16-9-13-3-1-2-4-14(13)10-16/h1-8H,9-11H2,(H2,19,21,22)
InChIKeyCMWZCADKEJSDFV-UHFFFAOYSA-N
XLogP2.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.94
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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Related Compounds

1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
CID 9410649
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 8870395
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
CID 4136086
1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
CID 8562911
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
1-(3,3-diphenylpropyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19650233
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea (CID 8870866) is 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)NN=C2Cc3ccccc3C2)cc1.
What is the InChIKey of 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is CMWZCADKEJSDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-15-7-5-12(6-8-15)11-19-17(22)21-20-16-9-13-3-1-2-4-14(13)10-16/h1-8H,9-11H2,(H2,19,21,22).
What are the key properties of 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea?
1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 313.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8870866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).