1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C23H31N3OS — CID 7961796

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc1C
InChIInChI=1S/C23H31N3OS/c1-17-7-10-20(14-18(17)2)24-23(28)26(16-22-6-5-13-27-22)15-19-8-11-21(12-9-19)25(3)4/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,24,28)/t22-/m1/s1
InChIKeyCNRCFTHSVKISMA-JOCHJYFZSA-N
MW397.59 g/mol
LogP4.75
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 7961796) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID7961796
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc1C
InChIInChI=1S/C23H31N3OS/c1-17-7-10-20(14-18(17)2)24-23(28)26(16-22-6-5-13-27-22)15-19-8-11-21(12-9-19)25(3)4/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,24,28)/t22-/m1/s1
InChIKeyCNRCFTHSVKISMA-JOCHJYFZSA-N
XLogP4.75
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea with MolForge

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40639553
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate
CID 40573406

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 7961796) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CNRCFTHSVKISMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17-7-10-20(14-18(17)2)24-23(28)26(16-22-6-5-13-27-22)15-19-8-11-21(12-9-19)25(3)4/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,24,28)/t22-/m1/s1.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 397.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7961796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).