1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea

C20H22FN3S — CID 17337965

IUPAC1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea
SMILESFc1ccc(/C(=N/NC(=S)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H22FN3S/c21-17-13-11-16(12-14-17)19(15-7-3-1-4-8-15)23-24-20(25)22-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H2,22,24,25)/b23-19+
InChIKeyVLCFCXIHMRQSBR-FCDQGJHFSA-N
MW355.48 g/mol
LogP4.37
Rot. Bonds4

About 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea

1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea (PubChem CID 17337965) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea
PubChem CID17337965
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea
SMILESFc1ccc(/C(=N/NC(=S)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H22FN3S/c21-17-13-11-16(12-14-17)19(15-7-3-1-4-8-15)23-24-20(25)22-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H2,22,24,25)/b23-19+
InChIKeyVLCFCXIHMRQSBR-FCDQGJHFSA-N
XLogP4.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.37
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-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
CID 4225121
1-cyclohexyl-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 4226661
1-cyclohexyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135612403
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 162344959
1-[(Z)-[amino-(4-phenyl-2-pyridinyl)methylidene]amino]-3-cyclohexylthiourea
CID 170856640
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6903729
1-cyclohexyl-3-(cyclooctylideneamino)thiourea
CID 7933892
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea (CID 17337965) is 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea is Fc1ccc(/C(=N/NC(=S)NC2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea?
The InChIKey is VLCFCXIHMRQSBR-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H22FN3S/c21-17-13-11-16(12-14-17)19(15-7-3-1-4-8-15)23-24-20(25)22-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H2,22,24,25)/b23-19+.
What are the key properties of 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea?
1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea has a molecular weight of 355.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 17337965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).