1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C20H24N2OS — CID 8696676

IUPAC1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)NC[C@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C20H24N2OS/c1-15-9-11-17(12-10-15)19(16-6-3-2-4-7-16)22-20(24)21-14-18-8-5-13-23-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,21,22,24)/t18-,19+/m1/s1
InChIKeyKGEOIFKPVURZLE-MOPGFXCFSA-N
MW340.49 g/mol
LogP3.73
Rot. Bonds5

About 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8696676) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8696676
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)NC[C@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C20H24N2OS/c1-15-9-11-17(12-10-15)19(16-6-3-2-4-7-16)22-20(24)21-14-18-8-5-13-23-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,21,22,24)/t18-,19+/m1/s1
InChIKeyKGEOIFKPVURZLE-MOPGFXCFSA-N
XLogP3.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232926
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(oxolan-2-ylmethyl)-N'-(2-phenylpropyl)oxamide
CID 17201904
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8696676) is 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc([C@@H](NC(=S)NC[C@H]2CCCO2)c2ccccc2)cc1.
What is the InChIKey of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KGEOIFKPVURZLE-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-15-9-11-17(12-10-15)19(16-6-3-2-4-7-16)22-20(24)21-14-18-8-5-13-23-18/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,21,22,24)/t18-,19+/m1/s1.
What are the key properties of 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 340.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8696676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).