1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea

C14H17Cl2N3OS — CID 135616085

IUPAC1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C14H17Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,18,19,21)/b17-8+
InChIKeyCKYFVMOOXNAXAA-CAOOACKPSA-N
MW346.28 g/mol
LogP3.83
Rot. Bonds3

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

1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135616085) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135616085
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C14H17Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,18,19,21)/b17-8+
InChIKeyCKYFVMOOXNAXAA-CAOOACKPSA-N
XLogP3.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (CID 135616085) is 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is CKYFVMOOXNAXAA-CAOOACKPSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c15-10-6-9(13(20)12(16)7-10)8-17-19-14(21)18-11-4-2-1-3-5-11/h6-8,11,20H,1-5H2,(H2,18,19,21)/b17-8+.
What are the key properties of 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 346.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135616085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).