1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C14H19N3O4S2 — CID 47005571

IUPAC1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=S)NCC2CCCO2)c1
InChIInChI=1S/C14H19N3O4S2/c1-23(19,20)12-6-2-4-10(8-12)13(18)16-17-14(22)15-9-11-5-3-7-21-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,16,18)(H2,15,17,22)
InChIKeyQIIJEFZNZVGIRV-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.38
Rot. Bonds4

About 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 47005571) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID47005571
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=S)NCC2CCCO2)c1
InChIInChI=1S/C14H19N3O4S2/c1-23(19,20)12-6-2-4-10(8-12)13(18)16-17-14(22)15-9-11-5-3-7-21-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,16,18)(H2,15,17,22)
InChIKeyQIIJEFZNZVGIRV-UHFFFAOYSA-N
XLogP0.38
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 51160994
1-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41144560
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
N-(oxolan-2-ylmethyl)-3-(phenylsulfamoyl)benzamide
CID 19257393
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46652327
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
3-(butylsulfamoyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 27518057
3-(4-methylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2953675
3-[(2-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 18108761
3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2963679
N-(oxolan-2-ylmethyl)-3-(1-phenylethylsulfamoyl)benzamide
CID 109063927

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 47005571) is 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is CS(=O)(=O)c1cccc(C(=O)NNC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QIIJEFZNZVGIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-23(19,20)12-6-2-4-10(8-12)13(18)16-17-14(22)15-9-11-5-3-7-21-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,16,18)(H2,15,17,22).
What are the key properties of 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 357.46 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 47005571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).