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

C18H24ClN3S — CID 86765140

IUPAC1-[(E)-(2-chlorophenyl)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/c2ccccc2Cl)CC1
InChIInChI=1S/C18H24ClN3S/c1-13-8-10-15(11-9-13)18(2,3)21-17(23)22-20-12-14-6-4-5-7-16(14)19/h4-8,12,15H,9-11H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyUTQQZJSZQNESBW-SLDJAQPHSA-N
MW349.93 g/mol
LogP4.66
Rot. Bonds4

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

1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 86765140) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID86765140
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-[(E)-(2-chlorophenyl)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/c2ccccc2Cl)CC1
InChIInChI=1S/C18H24ClN3S/c1-13-8-10-15(11-9-13)18(2,3)21-17(23)22-20-12-14-6-4-5-7-16(14)19/h4-8,12,15H,9-11H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyUTQQZJSZQNESBW-SLDJAQPHSA-N
XLogP4.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.66
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'}

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Related Compounds

1-[(2-Chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9566117
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859330
N1-Phenethyl-2-(4-chlorobenzylidene)hydrazine-1-carbothioamide
CID 6861416
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6904285
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea
CID 46839250
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
CID 86765135
1-[(E)-(4-fluorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765139
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
N-(tert-butyl)-2-[(2,6-dichlorophenyl)methylene]-1-hydrazinecarbothioamide
CID 9566225
2-[(2-chlorophenyl)methylene]-N-(cyclopropylmethyl)-1-hydrazinecarbothioamide
CID 9566437
1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea
CID 6898713

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 86765140) is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(2-chlorophenyl)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/c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is UTQQZJSZQNESBW-SLDJAQPHSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-13-8-10-15(11-9-13)18(2,3)21-17(23)22-20-12-14-6-4-5-7-16(14)19/h4-8,12,15H,9-11H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1.
What are the key properties of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 349.93 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 86765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).