1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

C18H22N2O2S3 — CID 9231953

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2cccs2)C(=S)NCCc2ccccc2)C1
InChIInChI=1S/C18H22N2O2S3/c21-25(22)12-9-16(14-25)20(13-17-7-4-11-24-17)18(23)19-10-8-15-5-2-1-3-6-15/h1-7,11,16H,8-10,12-14H2,(H,19,23)/t16-/m1/s1
InChIKeyJRQLQVUGWLVSCS-MRXNPFEDSA-N
MW394.59 g/mol
LogP2.85
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 9231953) has the molecular formula C18H22N2O2S3 and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID9231953
Molecular FormulaC18H22N2O2S3
Molecular Weight394.59 g/mol
Exact Mass394.08
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2cccs2)C(=S)NCCc2ccccc2)C1
InChIInChI=1S/C18H22N2O2S3/c21-25(22)12-9-16(14-25)20(13-17-7-4-11-24-17)18(23)19-10-8-15-5-2-1-3-6-15/h1-7,11,16H,8-10,12-14H2,(H,19,23)/t16-/m1/s1
InChIKeyJRQLQVUGWLVSCS-MRXNPFEDSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.85
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-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
CID 9097755
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 7222574
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
N'-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)oxamide
CID 25470349
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 26818975
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 9231953) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is O=S1(=O)CC[C@@H](N(Cc2cccs2)C(=S)NCCc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JRQLQVUGWLVSCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2O2S3/c21-25(22)12-9-16(14-25)20(13-17-7-4-11-24-17)18(23)19-10-8-15-5-2-1-3-6-15/h1-7,11,16H,8-10,12-14H2,(H,19,23)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 394.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9231953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).