3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea

C13H17Cl2N3OS — CID 135445518

IUPAC3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)NC(C)(C)C
InChIInChI=1S/C13H17Cl2N3OS/c1-13(2,3)17-12(20)18(4)16-7-8-5-9(14)6-10(15)11(8)19/h5-7,19H,1-4H3,(H,17,20)/b16-7+
InChIKeyADJHAOREQGPZCH-FRKPEAEDSA-N
MW334.27 g/mol
LogP3.64
Rot. Bonds2

About 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea

3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea (PubChem CID 135445518) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
PubChem CID135445518
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)NC(C)(C)C
InChIInChI=1S/C13H17Cl2N3OS/c1-13(2,3)17-12(20)18(4)16-7-8-5-9(14)6-10(15)11(8)19/h5-7,19H,1-4H3,(H,17,20)/b16-7+
InChIKeyADJHAOREQGPZCH-FRKPEAEDSA-N
XLogP3.64
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.64
H-Bond Donors ≤ 52
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 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea (CID 135445518) is 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea is CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is ADJHAOREQGPZCH-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c1-13(2,3)17-12(20)18(4)16-7-8-5-9(14)6-10(15)11(8)19/h5-7,19H,1-4H3,(H,17,20)/b16-7+.
What are the key properties of 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 334.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 135445518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).