1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea

C10H11Cl2N3S — CID 5124601

IUPAC1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N3S/c1-15(2)6-13-10(16)14-7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H,14,16)
InChIKeyLTGRZTUZJVLSQM-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.28
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea

1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea (PubChem CID 5124601) has the molecular formula C10H11Cl2N3S and a molecular weight of 276.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea
PubChem CID5124601
Molecular FormulaC10H11Cl2N3S
Molecular Weight276.19 g/mol
Exact Mass275.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N3S/c1-15(2)6-13-10(16)14-7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H,14,16)
InChIKeyLTGRZTUZJVLSQM-UHFFFAOYSA-N
XLogP3.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea (CID 5124601) is 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea is CN(C)C=NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea?
The InChIKey is LTGRZTUZJVLSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3S/c1-15(2)6-13-10(16)14-7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H,14,16).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea?
1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea has a molecular weight of 276.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea is sourced from PubChem (CID 5124601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).