1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea

C9H9Cl2N3S — CID 5381070

IUPAC1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-2-7(10)4-8(11)3-6/h2-5H,1H3,(H2,12,14,15)/b13-5-
InChIKeyAIQSNDYMLADLSU-ACAGNQJTSA-N
MW262.17 g/mol
LogP2.42
Rot. Bonds2

About 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea

1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea (PubChem CID 5381070) has the molecular formula C9H9Cl2N3S and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
PubChem CID5381070
Molecular FormulaC9H9Cl2N3S
Molecular Weight262.17 g/mol
Exact Mass260.99
IUPAC Name1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-2-7(10)4-8(11)3-6/h2-5H,1H3,(H2,12,14,15)/b13-5-
InChIKeyAIQSNDYMLADLSU-ACAGNQJTSA-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)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
CID 110508390
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
CID 110508373
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea (CID 5381070) is 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea?
The InChIKey is AIQSNDYMLADLSU-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H9Cl2N3S/c1-12-9(15)14-13-5-6-2-7(10)4-8(11)3-6/h2-5H,1H3,(H2,12,14,15)/b13-5-.
What are the key properties of 1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea?
1-[(Z)-(3,5-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-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 5381070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).