3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C22H27ClN2O2S2 — CID 43076453

IUPAC3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S2/c1-26-21-7-3-2-5-17(21)15-25(16-19-6-4-13-27-19)22(28)24-12-14-29-20-10-8-18(23)9-11-20/h2-3,5,7-11,19H,4,6,12-16H2,1H3,(H,24,28)
InChIKeyWDSGOPUXXVNILA-UHFFFAOYSA-N
MW451.06 g/mol
LogP5.00
Rot. Bonds9

About 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 43076453) has the molecular formula C22H27ClN2O2S2 and a molecular weight of 451.06 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID43076453
Molecular FormulaC22H27ClN2O2S2
Molecular Weight451.06 g/mol
Exact Mass450.12
IUPAC Name3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1CN(CC1CCCO1)C(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S2/c1-26-21-7-3-2-5-17(21)15-25(16-19-6-4-13-27-19)22(28)24-12-14-29-20-10-8-18(23)9-11-20/h2-3,5,7-11,19H,4,6,12-16H2,1H3,(H,24,28)
InChIKeyWDSGOPUXXVNILA-UHFFFAOYSA-N
XLogP5.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.06
LogP ≤ 55.00
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

N-[(2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 55968895
4-chloro-N-[4-[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutyl]benzamide
CID 95351794
5-chloro-2-methoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967862
2-(2-methoxyethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729719
4-amino-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119729693
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
2-(cyclopropylmethylamino)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 119729703
5-fluoro-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55969027
1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 78886130
3-(3-chlorophenoxy)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968778
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-iodo-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55967993

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 43076453) is 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccccc1CN(CC1CCCO1)C(=S)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WDSGOPUXXVNILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S2/c1-26-21-7-3-2-5-17(21)15-25(16-19-6-4-13-27-19)22(28)24-12-14-29-20-10-8-18(23)9-11-20/h2-3,5,7-11,19H,4,6,12-16H2,1H3,(H,24,28).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 451.06 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylethyl]-1-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 43076453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).