1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea

C14H13ClFN3S — CID 144523388

IUPAC1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
SMILESFc1cccc(/C=N/NC(=S)NC2=CCCC=C2Cl)c1
InChIInChI=1S/C14H13ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h3-9H,1-2H2,(H2,18,19,20)/b17-9+
InChIKeyVUPJHFVVZQFHIC-RQZCQDPDSA-N
MW309.80 g/mol
LogP3.42
Rot. Bonds3

About 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea

1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea (PubChem CID 144523388) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
PubChem CID144523388
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
SMILESFc1cccc(/C=N/NC(=S)NC2=CCCC=C2Cl)c1
InChIInChI=1S/C14H13ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h3-9H,1-2H2,(H2,18,19,20)/b17-9+
InChIKeyVUPJHFVVZQFHIC-RQZCQDPDSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.42
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)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
N-[(3-fluorophenyl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 841340
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413
3,4-dichloro-N-[(3-fluorophenyl)methylideneamino]aniline
CID 3622419
1-(2,4-dichlorophenyl)-3-[(Z)-(4-fluorophenyl)methylideneamino]thiourea
CID 5424582
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea (CID 144523388) is 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea is Fc1cccc(/C=N/NC(=S)NC2=CCCC=C2Cl)c1.
What is the InChIKey of 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
The InChIKey is VUPJHFVVZQFHIC-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-12-6-1-2-7-13(12)18-14(20)19-17-9-10-4-3-5-11(16)8-10/h3-9H,1-2H2,(H2,18,19,20)/b17-9+.
What are the key properties of 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea?
1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea has a molecular weight of 309.80 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorocyclohexa-1,5-dien-1-yl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 144523388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).