3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C16H15ClN2O2S2 — CID 4187949

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1Cl
InChIInChI=1S/C16H15ClN2O2S2/c1-10-5-6-23-14(10)8-18-9-15(20)19(16(18)22)11-3-4-13(21-2)12(17)7-11/h3-7H,8-9H2,1-2H3
InChIKeySPTMPYMXWQAUIJ-UHFFFAOYSA-N
MW366.90 g/mol
LogP3.85
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4187949) has the molecular formula C16H15ClN2O2S2 and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID4187949
Molecular FormulaC16H15ClN2O2S2
Molecular Weight366.90 g/mol
Exact Mass366.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1Cl
InChIInChI=1S/C16H15ClN2O2S2/c1-10-5-6-23-14(10)8-18-9-15(20)19(16(18)22)11-3-4-13(21-2)12(17)7-11/h3-7H,8-9H2,1-2H3
InChIKeySPTMPYMXWQAUIJ-UHFFFAOYSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 4187949) is 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is COc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SPTMPYMXWQAUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S2/c1-10-5-6-23-14(10)8-18-9-15(20)19(16(18)22)11-3-4-13(21-2)12(17)7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 366.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4187949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).