1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C16H23N3O3S2 — CID 2957058

IUPAC1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCC2CCCO2)cc1)N1CCCC1
InChIInChI=1S/C16H23N3O3S2/c20-24(21,19-9-1-2-10-19)15-7-5-13(6-8-15)18-16(23)17-12-14-4-3-11-22-14/h5-8,14H,1-4,9-12H2,(H2,17,18,23)
InChIKeyXLCHNSNJZIRITQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.94
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2957058) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID2957058
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCC2CCCO2)cc1)N1CCCC1
InChIInChI=1S/C16H23N3O3S2/c20-24(21,19-9-1-2-10-19)15-7-5-13(6-8-15)18-16(23)17-12-14-4-3-11-22-14/h5-8,14H,1-4,9-12H2,(H2,17,18,23)
InChIKeyXLCHNSNJZIRITQ-UHFFFAOYSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 124716332
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
3-(oxolan-2-ylmethoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55753164
4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55754467
1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51392293
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 1247634

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 2957058) is 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCC2CCCO2)cc1)N1CCCC1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is XLCHNSNJZIRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c20-24(21,19-9-1-2-10-19)15-7-5-13(6-8-15)18-16(23)17-12-14-4-3-11-22-14/h5-8,14H,1-4,9-12H2,(H2,17,18,23).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 369.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2957058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).