[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea

C11H13Cl2N3OS — CID 168535319

IUPAC[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1c(Cl)cc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C11H13Cl2N3OS/c1-6(2)17-10-8(12)3-7(4-9(10)13)5-15-16-11(14)18/h3-6H,1-2H3,(H3,14,16,18)
InChIKeyIAFBFRYPWNYIBB-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.95
Rot. Bonds4

About [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea

[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 168535319) has the molecular formula C11H13Cl2N3OS and a molecular weight of 306.22 g/mol. Its IUPAC name is [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID168535319
Molecular FormulaC11H13Cl2N3OS
Molecular Weight306.22 g/mol
Exact Mass305.02
IUPAC Name[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1c(Cl)cc(C=NNC(N)=S)cc1Cl
InChIInChI=1S/C11H13Cl2N3OS/c1-6(2)17-10-8(12)3-7(4-9(10)13)5-15-16-11(14)18/h3-6H,1-2H3,(H3,14,16,18)
InChIKeyIAFBFRYPWNYIBB-UHFFFAOYSA-N
XLogP2.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507236
1-(4-chlorophenyl)-3-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110532392
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
CID 168535236
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515613
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 168535319) is [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1c(Cl)cc(C=NNC(N)=S)cc1Cl.
What is the InChIKey of [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is IAFBFRYPWNYIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3OS/c1-6(2)17-10-8(12)3-7(4-9(10)13)5-15-16-11(14)18/h3-6H,1-2H3,(H3,14,16,18).
What are the key properties of [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 306.22 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).