1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea

C16H15Cl2N3OS — CID 136870139

IUPAC1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)20-16(23)21-19-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,20,21,23)/b19-9-/t10-/m1/s1
InChIKeyPVWQTWSDPZBROQ-DWOMLUCJSA-N
MW368.29 g/mol
LogP4.26
Rot. Bonds4

About 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea

1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 136870139) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID136870139
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)20-16(23)21-19-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,20,21,23)/b19-9-/t10-/m1/s1
InChIKeyPVWQTWSDPZBROQ-DWOMLUCJSA-N
XLogP4.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.26
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-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135612335
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzamide
CID 135520646
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
CID 135781426
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135821297
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea (CID 136870139) is 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1.
What is the InChIKey of 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is PVWQTWSDPZBROQ-DWOMLUCJSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)20-16(23)21-19-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,20,21,23)/b19-9-/t10-/m1/s1.
What are the key properties of 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 368.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 136870139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).