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

C18H26N2O3S2 — CID 8680751

IUPAC3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H26N2O3S2/c1-13-5-6-15(10-14(13)2)19-18(24)20(11-17-4-3-8-23-17)16-7-9-25(21,22)12-16/h5-6,10,16-17H,3-4,7-9,11-12H2,1-2H3,(H,19,24)/t16-,17+/m1/s1
InChIKeyZSQZAHHKKLCJRR-SJORKVTESA-N
MW382.55 g/mol
LogP2.67
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8680751) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8680751
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H26N2O3S2/c1-13-5-6-15(10-14(13)2)19-18(24)20(11-17-4-3-8-23-17)16-7-9-25(21,22)12-16/h5-6,10,16-17H,3-4,7-9,11-12H2,1-2H3,(H,19,24)/t16-,17+/m1/s1
InChIKeyZSQZAHHKKLCJRR-SJORKVTESA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.67
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-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 3788612
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8769796
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113165036
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97258269
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8680751) is 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccc(NC(=S)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZSQZAHHKKLCJRR-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-13-5-6-15(10-14(13)2)19-18(24)20(11-17-4-3-8-23-17)16-7-9-25(21,22)12-16/h5-6,10,16-17H,3-4,7-9,11-12H2,1-2H3,(H,19,24)/t16-,17+/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 382.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8680751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).