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

C12H15Cl2N3OS — CID 135445517

IUPAC1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCC(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3OS/c1-3-7(2)16-12(19)17-15-6-8-4-9(13)5-10(14)11(8)18/h4-7,18H,3H2,1-2H3,(H2,16,17,19)/b15-6+
InChIKeyKXKHISOMWOIGDU-GIDUJCDVSA-N
MW320.25 g/mol
LogP3.30
Rot. Bonds4

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

1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135445517) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135445517
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCC(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3OS/c1-3-7(2)16-12(19)17-15-6-8-4-9(13)5-10(14)11(8)18/h4-7,18H,3H2,1-2H3,(H2,16,17,19)/b15-6+
InChIKeyKXKHISOMWOIGDU-GIDUJCDVSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.30
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-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (CID 135445517) is 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is CCC(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KXKHISOMWOIGDU-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-3-7(2)16-12(19)17-15-6-8-4-9(13)5-10(14)11(8)18/h4-7,18H,3H2,1-2H3,(H2,16,17,19)/b15-6+.
What are the key properties of 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 320.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135445517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).