1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C17H17Cl2N3OS — CID 135487591

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H17Cl2N3OS/c1-10(2)11-3-5-14(6-4-11)21-17(24)22-20-9-12-7-13(18)8-15(19)16(12)23/h3-10,23H,1-2H3,(H2,21,22,24)/b20-9+
InChIKeyGCBFQVKSESVEOZ-AWQFTUOYSA-N
MW382.32 g/mol
LogP5.14
Rot. Bonds4

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 135487591) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID135487591
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H17Cl2N3OS/c1-10(2)11-3-5-14(6-4-11)21-17(24)22-20-9-12-7-13(18)8-15(19)16(12)23/h3-10,23H,1-2H3,(H2,21,22,24)/b20-9+
InChIKeyGCBFQVKSESVEOZ-AWQFTUOYSA-N
XLogP5.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135612335
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 2798082
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
CID 135520646
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
N'-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 136672579
1-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 4075280
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 136683555
4-tert-butyl-N-[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3365256

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 135487591) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is GCBFQVKSESVEOZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c1-10(2)11-3-5-14(6-4-11)21-17(24)22-20-9-12-7-13(18)8-15(19)16(12)23/h3-10,23H,1-2H3,(H2,21,22,24)/b20-9+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 382.32 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 135487591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).