3-chloro-4-phenoxybenzenecarbothioamide

C13H10ClNOS — CID 63087310

IUPAC3-chloro-4-phenoxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClNOS/c14-11-8-9(13(15)17)6-7-12(11)16-10-4-2-1-3-5-10/h1-8H,(H2,15,17)
InChIKeyZWBFHTNNPFESSB-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.77
Rot. Bonds3

About 3-chloro-4-phenoxybenzenecarbothioamide

3-chloro-4-phenoxybenzenecarbothioamide (PubChem CID 63087310) has the molecular formula C13H10ClNOS and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-chloro-4-phenoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-phenoxybenzenecarbothioamide
PubChem CID63087310
Molecular FormulaC13H10ClNOS
Molecular Weight263.75 g/mol
Exact Mass263.02
IUPAC Name3-chloro-4-phenoxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H10ClNOS/c14-11-8-9(13(15)17)6-7-12(11)16-10-4-2-1-3-5-10/h1-8H,(H2,15,17)
InChIKeyZWBFHTNNPFESSB-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
CID 63519460
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
2-(4-carbamothioyl-2-chlorophenoxy)benzamide
CID 63088987
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
(3-chloro-4-phenoxyphenyl)boronic acid
CID 131676875
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-[4-(anilinomethyl)phenoxy]-3-chlorobenzamide
CID 174444931
3-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81345906
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenoxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-phenoxybenzenecarbothioamide (CID 63087310) is 3-chloro-4-phenoxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-phenoxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-phenoxybenzenecarbothioamide is NC(=S)c1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-phenoxybenzenecarbothioamide?
The InChIKey is ZWBFHTNNPFESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS/c14-11-8-9(13(15)17)6-7-12(11)16-10-4-2-1-3-5-10/h1-8H,(H2,15,17).
What are the key properties of 3-chloro-4-phenoxybenzenecarbothioamide?
3-chloro-4-phenoxybenzenecarbothioamide has a molecular weight of 263.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenoxybenzenecarbothioamide is sourced from PubChem (CID 63087310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).