4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide

C16H16ClNOS — CID 63520507

IUPAC4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1cccc(Oc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C16H16ClNOS/c1-10(2)11-4-3-5-13(8-11)19-15-9-12(17)6-7-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20)
InChIKeyMTWGQZIRKYYMNW-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.89
Rot. Bonds4

About 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide

4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide (PubChem CID 63520507) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
PubChem CID63520507
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1cccc(Oc2cc(Cl)ccc2C(N)=S)c1
InChIInChI=1S/C16H16ClNOS/c1-10(2)11-4-3-5-13(8-11)19-15-9-12(17)6-7-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20)
InChIKeyMTWGQZIRKYYMNW-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 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 ≤ 54.89
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

2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
[5-chloro-2-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63456890
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
CID 63518061
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
4-chloro-N'-hydroxy-2-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 76999572
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide (CID 63520507) is 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide is CC(C)c1cccc(Oc2cc(Cl)ccc2C(N)=S)c1.
What is the InChIKey of 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The InChIKey is MTWGQZIRKYYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-10(2)11-4-3-5-13(8-11)19-15-9-12(17)6-7-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20).
What are the key properties of 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).