3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

C19H22ClNO3S — CID 20985944

IUPAC3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCCOc1ccccc1C(C)C
InChIInChI=1S/C19H22ClNO3S/c1-12(2)14-6-4-5-7-16(14)23-8-9-24-18-15(20)10-13(19(21)25)11-17(18)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,25)
InChIKeyBEVCWYQQBDPWIK-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.56
Rot. Bonds8

About 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20985944) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20985944
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Cl)c1OCCOc1ccccc1C(C)C
InChIInChI=1S/C19H22ClNO3S/c1-12(2)14-6-4-5-7-16(14)23-8-9-24-18-15(20)10-13(19(21)25)11-17(18)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,25)
InChIKeyBEVCWYQQBDPWIK-UHFFFAOYSA-N
XLogP4.56
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
[3-chloro-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20986388
2-[3-chloro-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 22683993
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 17442232
5-bromo-3-methoxy-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22681475
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (CID 20985944) is 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is COc1cc(C(N)=S)cc(Cl)c1OCCOc1ccccc1C(C)C.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is BEVCWYQQBDPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-12(2)14-6-4-5-7-16(14)23-8-9-24-18-15(20)10-13(19(21)25)11-17(18)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,25).
What are the key properties of 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 379.91 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20985944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).