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

C18H25N3OS — CID 136502285

IUPAC1-[(E)-(4-hydroxyphenyl)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(O)cc2)CC1
InChIInChI=1S/C18H25N3OS/c1-13-4-8-15(9-5-13)18(2,3)20-17(23)21-19-12-14-6-10-16(22)11-7-14/h4,6-7,10-12,15,22H,5,8-9H2,1-3H3,(H2,20,21,23)/b19-12+/t15-/m0/s1
InChIKeyHPXRHJUHSSEGEB-UZUMKDMXSA-N
MW331.49 g/mol
LogP3.72
Rot. Bonds4

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

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 136502285) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID136502285
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[(E)-(4-hydroxyphenyl)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(O)cc2)CC1
InChIInChI=1S/C18H25N3OS/c1-13-4-8-15(9-5-13)18(2,3)20-17(23)21-19-12-14-6-10-16(22)11-7-14/h4,6-7,10-12,15,22H,5,8-9H2,1-3H3,(H2,20,21,23)/b19-12+/t15-/m0/s1
InChIKeyHPXRHJUHSSEGEB-UZUMKDMXSA-N
XLogP3.72
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520594
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
Hydrazinecarbothioamide, N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-
CID 2803708
1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 46839112
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 86765136
1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135858161

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 136502285) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)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(O)cc2)CC1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is HPXRHJUHSSEGEB-UZUMKDMXSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13-4-8-15(9-5-13)18(2,3)20-17(23)21-19-12-14-6-10-16(22)11-7-14/h4,6-7,10-12,15,22H,5,8-9H2,1-3H3,(H2,20,21,23)/b19-12+/t15-/m0/s1.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 331.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 136502285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).