1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

C18H24FN3S — CID 86765139

IUPAC1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3S/c1-13-4-8-15(9-5-13)18(2,3)21-17(23)22-20-12-14-6-10-16(19)11-7-14/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyUHRJCGQJRBLGRB-SLDJAQPHSA-N
MW333.48 g/mol
LogP4.15
Rot. Bonds4

About 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 86765139) has the molecular formula C18H24FN3S and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID86765139
Molecular FormulaC18H24FN3S
Molecular Weight333.48 g/mol
Exact Mass333.17
IUPAC Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3S/c1-13-4-8-15(9-5-13)18(2,3)21-17(23)22-20-12-14-6-10-16(19)11-7-14/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyUHRJCGQJRBLGRB-SLDJAQPHSA-N
XLogP4.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858336
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6909017
1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6217681
3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea
CID 6902547
1-Cyclohexyl-3-[[4-(trifluoromethyl)benzylidene]amino]thiourea
CID 6902565
1-cyclohexyl-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6902566
3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea
CID 6905235
1-cyclohexyl-3-[(E)-1-(2,6-difluorophenyl)ethylideneamino]thiourea
CID 9681968
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
CID 86765135
1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765140
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765141
1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 90670644

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 86765139) is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is UHRJCGQJRBLGRB-SLDJAQPHSA-N. The full InChI is InChI=1S/C18H24FN3S/c1-13-4-8-15(9-5-13)18(2,3)21-17(23)22-20-12-14-6-10-16(19)11-7-14/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1.
What are the key properties of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 333.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 86765139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).