1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C15H20ClN3O2S — CID 135747807

IUPAC1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N/N=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2S/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)14(21)13(20)7-10/h6-9,12,20-21H,2-5H2,1H3,(H2,18,19,22)/b17-8+/t9-,12+/m0/s1
InChIKeyFBTBNULVXLGFOL-FYYMHVLOSA-N
MW341.86 g/mol
LogP3.13
Rot. Bonds3

About 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 135747807) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID135747807
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N/N=C/c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2S/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)14(21)13(20)7-10/h6-9,12,20-21H,2-5H2,1H3,(H2,18,19,22)/b17-8+/t9-,12+/m0/s1
InChIKeyFBTBNULVXLGFOL-FYYMHVLOSA-N
XLogP3.13
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 9122288
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 135747807) is 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)N/N=C/c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is FBTBNULVXLGFOL-FYYMHVLOSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-9-4-2-3-5-12(9)18-15(22)19-17-8-10-6-11(16)14(21)13(20)7-10/h6-9,12,20-21H,2-5H2,1H3,(H2,18,19,22)/b17-8+/t9-,12+/m0/s1.
What are the key properties of 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 341.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135747807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).