1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H21Cl2FN2OS — CID 28924849

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)c1Cl
InChIInChI=1S/C20H21Cl2FN2OS/c1-13-5-2-9-18(19(13)22)24-20(27)25(11-14-6-4-10-26-14)12-15-16(21)7-3-8-17(15)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySGMPACYGWMEWPM-AWEZNQCLSA-N
MW427.37 g/mol
LogP5.82
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 28924849) has the molecular formula C20H21Cl2FN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID28924849
Molecular FormulaC20H21Cl2FN2OS
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)c1Cl
InChIInChI=1S/C20H21Cl2FN2OS/c1-13-5-2-9-18(19(13)22)24-20(27)25(11-14-6-4-10-26-14)12-15-16(21)7-3-8-17(15)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySGMPACYGWMEWPM-AWEZNQCLSA-N
XLogP5.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 17370471
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171182
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 28924849) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cccc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)c1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is SGMPACYGWMEWPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2FN2OS/c1-13-5-2-9-18(19(13)22)24-20(27)25(11-14-6-4-10-26-14)12-15-16(21)7-3-8-17(15)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 427.37 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 28924849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).