3,5-dichlorobenzenecarbothioamide

C7H5Cl2NS — CID 2060896

IUPAC3,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C7H5Cl2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
InChIKeyDQYCYBQFAAOJAR-UHFFFAOYSA-N
MW206.10 g/mol
LogP2.63
Rot. Bonds1

About 3,5-dichlorobenzenecarbothioamide

3,5-dichlorobenzenecarbothioamide (PubChem CID 2060896) has the molecular formula C7H5Cl2NS and a molecular weight of 206.10 g/mol. Its IUPAC name is 3,5-dichlorobenzenecarbothioamide.

Molecular Properties

Compound Name3,5-dichlorobenzenecarbothioamide
PubChem CID2060896
Molecular FormulaC7H5Cl2NS
Molecular Weight206.10 g/mol
Exact Mass204.95
IUPAC Name3,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C7H5Cl2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
InChIKeyDQYCYBQFAAOJAR-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Chlorthiamid
CID 2734819
Benzenemethanamine, 3,5-dichloro-
CID 457602
2-(2,4-Dichlorophenyl)ethanethioamide
CID 2747171
4-Chlorothiobenzamide
CID 2734826
2-(2,6-Dichlorophenyl)ethanethioamide
CID 2743466
2,6-Dichloro-4-(trifluoromethyl)benzene-1-carbothioamide
CID 2736877
2-Chlorothiobenzamide
CID 2734824
2-Chloro-6-fluorobenzene-1-carbothioamide
CID 7745242
3,5-Dichlorobenzenecarbothiohydrazide
CID 2824620
Benzenecarbothioamide, 3-chloro-
CID 737238
2,4-Dichlorobenzenecarbothioamide
CID 2734822
2,3-Dichlorothiobenzamide
CID 2799029

Frequently Asked Questions

What is the IUPAC name of 3,5-dichlorobenzenecarbothioamide?
The IUPAC name of 3,5-dichlorobenzenecarbothioamide (CID 2060896) is 3,5-dichlorobenzenecarbothioamide.
What is the SMILES notation for 3,5-dichlorobenzenecarbothioamide?
The canonical SMILES for 3,5-dichlorobenzenecarbothioamide is NC(=S)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichlorobenzenecarbothioamide?
The InChIKey is DQYCYBQFAAOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NS/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11).
What are the key properties of 3,5-dichlorobenzenecarbothioamide?
3,5-dichlorobenzenecarbothioamide has a molecular weight of 206.10 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorobenzenecarbothioamide is sourced from PubChem (CID 2060896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).