5-chloro-2-(4-propylphenoxy)benzenecarbothioamide

C16H16ClNOS — CID 63518437

IUPAC5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
SMILESCCCc1ccc(Oc2ccc(Cl)cc2C(N)=S)cc1
InChIInChI=1S/C16H16ClNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20)
InChIKeyGESQPNNBWZGBMH-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.72
Rot. Bonds5

About 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide

5-chloro-2-(4-propylphenoxy)benzenecarbothioamide (PubChem CID 63518437) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
PubChem CID63518437
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
SMILESCCCc1ccc(Oc2ccc(Cl)cc2C(N)=S)cc1
InChIInChI=1S/C16H16ClNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20)
InChIKeyGESQPNNBWZGBMH-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.72
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-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
2-[5-chloro-2-(4-propylphenoxy)phenyl]ethanamine
CID 114863148
4-chloro-2-(4-propylphenoxy)benzenecarboximidamide
CID 63524864
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
CID 107088390
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
5-chloro-2-(1-propylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116801331
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
4-chloro-2-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709587
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide (CID 63518437) is 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide is CCCc1ccc(Oc2ccc(Cl)cc2C(N)=S)cc1.
What is the InChIKey of 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide?
The InChIKey is GESQPNNBWZGBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20).
What are the key properties of 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide?
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-propylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63518437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).