3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

C18H21ClN2O2S2 — CID 28762030

IUPAC3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccs2)C[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O2S2/c1-22-13-6-7-17(16(19)10-13)20-18(24)21(11-14-4-2-8-23-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeyWQZINVZXHJVBAU-AWEZNQCLSA-N
MW396.97 g/mol
LogP4.79
Rot. Bonds6

About 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 28762030) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID28762030
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccs2)C[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O2S2/c1-22-13-6-7-17(16(19)10-13)20-18(24)21(11-14-4-2-8-23-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeyWQZINVZXHJVBAU-AWEZNQCLSA-N
XLogP4.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
3-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 134047491
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
N-(2,4-dichlorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055179
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 28762030) is 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccs2)C[C@@H]2CCCO2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is WQZINVZXHJVBAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-22-13-6-7-17(16(19)10-13)20-18(24)21(11-14-4-2-8-23-14)12-15-5-3-9-25-15/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,20,24)/t14-/m0/s1.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 396.97 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 28762030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).