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

C13H17Cl2N3OS — CID 2798082

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2N3OS/c1-13(2,3)7-16-12(20)18-17-6-8-4-9(14)5-10(15)11(8)19/h4-6,19H,7H2,1-3H3,(H2,16,18,20)
InChIKeySTBVFBMESWSCDY-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.54
Rot. Bonds3

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

1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea (PubChem CID 2798082) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
PubChem CID2798082
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2N3OS/c1-13(2,3)7-16-12(20)18-17-6-8-4-9(14)5-10(15)11(8)19/h4-6,19H,7H2,1-3H3,(H2,16,18,20)
InChIKeySTBVFBMESWSCDY-UHFFFAOYSA-N
XLogP3.54
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.54
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-(2,2-dimethylpropyl)thiourea
CID 135445523
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
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 137304019
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 2803405
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 136766683
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea (CID 2798082) is 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea is CC(C)(C)CNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea?
The InChIKey is STBVFBMESWSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c1-13(2,3)7-16-12(20)18-17-6-8-4-9(14)5-10(15)11(8)19/h4-6,19H,7H2,1-3H3,(H2,16,18,20).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea?
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea has a molecular weight of 334.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 2798082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).