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

C18H26N2O4S2 — CID 8769817

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(CNC(=S)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H26N2O4S2/c1-23-16-6-4-14(5-7-16)11-19-18(25)20(12-17-3-2-9-24-17)15-8-10-26(21,22)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,19,25)/t15-,17+/m0/s1
InChIKeyMSQWHIATQOPBSF-DOTOQJQBSA-N
MW398.55 g/mol
LogP1.74
Rot. Bonds6

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

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8769817) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8769817
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(CNC(=S)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H26N2O4S2/c1-23-16-6-4-14(5-7-16)11-19-18(25)20(12-17-3-2-9-24-17)15-8-10-26(21,22)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,19,25)/t15-,17+/m0/s1
InChIKeyMSQWHIATQOPBSF-DOTOQJQBSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8769796
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methoxynaphthalen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 98320496
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 3788612
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8769817) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc(CNC(=S)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MSQWHIATQOPBSF-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-23-16-6-4-14(5-7-16)11-19-18(25)20(12-17-3-2-9-24-17)15-8-10-26(21,22)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,19,25)/t15-,17+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 398.55 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8769817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).