3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C20H27ClN2O2S — CID 40612979

IUPAC3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(C[C@H]1CC=CCC1)C[C@H]1CCCO1
InChIInChI=1S/C20H27ClN2O2S/c1-24-19-12-16(21)9-10-18(19)22-20(26)23(14-17-8-5-11-25-17)13-15-6-3-2-4-7-15/h2-3,9-10,12,15,17H,4-8,11,13-14H2,1H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyINQNCUUNFSIQNJ-DOTOQJQBSA-N
MW394.97 g/mol
LogP4.88
Rot. Bonds6

About 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 40612979) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID40612979
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(C[C@H]1CC=CCC1)C[C@H]1CCCO1
InChIInChI=1S/C20H27ClN2O2S/c1-24-19-12-16(21)9-10-18(19)22-20(26)23(14-17-8-5-11-25-17)13-15-6-3-2-4-7-15/h2-3,9-10,12,15,17H,4-8,11,13-14H2,1H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyINQNCUUNFSIQNJ-DOTOQJQBSA-N
XLogP4.88
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3856448
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 40612979) is 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cc(Cl)ccc1NC(=S)N(C[C@H]1CC=CCC1)C[C@H]1CCCO1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is INQNCUUNFSIQNJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H27ClN2O2S/c1-24-19-12-16(21)9-10-18(19)22-20(26)23(14-17-8-5-11-25-17)13-15-6-3-2-4-7-15/h2-3,9-10,12,15,17H,4-8,11,13-14H2,1H3,(H,22,26)/t15-,17+/m0/s1.
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 394.97 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40612979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).