1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea

C17H17ClN2O3S — CID 2206703

IUPAC1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)Nc2cccc(C(C)=O)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-10(21)11-5-4-6-12(7-11)19-17(24)20-14-8-13(18)15(22-2)9-16(14)23-3/h4-9H,1-3H3,(H2,19,20,24)
InChIKeyKAPCQZPIANYAKK-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.37
Rot. Bonds5

About 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea

1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea (PubChem CID 2206703) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
PubChem CID2206703
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)Nc2cccc(C(C)=O)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-10(21)11-5-4-6-12(7-11)19-17(24)20-14-8-13(18)15(22-2)9-16(14)23-3/h4-9H,1-3H3,(H2,19,20,24)
InChIKeyKAPCQZPIANYAKK-UHFFFAOYSA-N
XLogP4.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 19317292
N-(5-chloro-2,4-dimethoxyphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 36542869
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
CID 15954890
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea (CID 2206703) is 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea is COc1cc(OC)c(NC(=S)Nc2cccc(C(C)=O)c2)cc1Cl.
What is the InChIKey of 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The InChIKey is KAPCQZPIANYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10(21)11-5-4-6-12(7-11)19-17(24)20-14-8-13(18)15(22-2)9-16(14)23-3/h4-9H,1-3H3,(H2,19,20,24).
What are the key properties of 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea has a molecular weight of 364.85 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2206703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).