5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide

C16H16ClNOS — CID 132536120

IUPAC5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide
SMILESCCc1ccccc1NC(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H16ClNOS/c1-3-11-6-4-5-7-14(11)18-16(20)13-10-12(17)8-9-15(13)19-2/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyVDDJHQALQXXSEB-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.70
Rot. Bonds4

About 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide

5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide (PubChem CID 132536120) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide
PubChem CID132536120
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide
SMILESCCc1ccccc1NC(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H16ClNOS/c1-3-11-6-4-5-7-14(11)18-16(20)13-10-12(17)8-9-15(13)19-2/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyVDDJHQALQXXSEB-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.70
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

5-chloro-N-(4-chlorophenyl)-2-methoxybenzenecarbothioamide
CID 70682730
2-(5-chloro-2-methoxyphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]acetamide
CID 9090821
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
4-chloro-N-[2-(chloromethyl)phenyl]-2-methoxybenzamide
CID 114298257
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
N-[2-(aminomethyl)phenyl]-4-chloro-2-methoxybenzamide
CID 64882519
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
4-acetamido-5-chloro-N-(2-ethylphenyl)-2-methoxybenzamide
CID 17257106
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-(2-ethylphenyl)benzamide
CID 46540697
1,3-bis(2-ethylphenyl)thiourea
CID 3034485

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide (CID 132536120) is 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide is CCc1ccccc1NC(=S)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide?
The InChIKey is VDDJHQALQXXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-3-11-6-4-5-7-14(11)18-16(20)13-10-12(17)8-9-15(13)19-2/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide?
5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-ethylphenyl)-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 132536120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).