1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea

C9H9Cl2N3S — CID 6902921

IUPAC1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14,15)/b13-5+
InChIKeyUGTYFAYAVJIFDU-WLRTZDKTSA-N
MW262.17 g/mol
LogP2.42
Rot. Bonds2

About 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea (PubChem CID 6902921) has the molecular formula C9H9Cl2N3S and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
PubChem CID6902921
Molecular FormulaC9H9Cl2N3S
Molecular Weight262.17 g/mol
Exact Mass260.99
IUPAC Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14,15)/b13-5+
InChIKeyUGTYFAYAVJIFDU-WLRTZDKTSA-N
XLogP2.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5418287
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-methylbenzamide
CID 5418894

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea (CID 6902921) is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea?
The InChIKey is UGTYFAYAVJIFDU-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14,15)/b13-5+.
What are the key properties of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea has a molecular weight of 262.17 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).