1-benzyl-1-(methanesulfonamido)thiourea

C9H13N3O2S2 — CID 87822216

IUPAC1-benzyl-1-(methanesulfonamido)thiourea
SMILESCS(=O)(=O)NN(Cc1ccccc1)C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-16(13,14)11-12(9(10)15)7-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H2,10,15)
InChIKeyWQTRUCVRWKDEOW-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.20
Rot. Bonds4

About 1-benzyl-1-(methanesulfonamido)thiourea

1-benzyl-1-(methanesulfonamido)thiourea (PubChem CID 87822216) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-benzyl-1-(methanesulfonamido)thiourea.

Molecular Properties

Compound Name1-benzyl-1-(methanesulfonamido)thiourea
PubChem CID87822216
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name1-benzyl-1-(methanesulfonamido)thiourea
SMILESCS(=O)(=O)NN(Cc1ccccc1)C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-16(13,14)11-12(9(10)15)7-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H2,10,15)
InChIKeyWQTRUCVRWKDEOW-UHFFFAOYSA-N
XLogP0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,1-dibenzylthiourea
CID 3517261
2-(dibenzylsulfamoyl)propanethioamide
CID 130160660
1-benzyl-1-sulfanylthiourea;hydrochloride
CID 174993681
N-benzyl-N'-phenylethanethiohydrazide
CID 154264206
1-benzyl-1-[[4-(difluoromethoxy)benzoyl]amino]thiourea
CID 22299939
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
2-[[benzyl(methyl)sulfamoyl]amino]oxyacetamide
CID 112673453
benzyl(sulfo)sulfamic acid
CID 54427947
N'-acetyl-N'-benzylacetohydrazide
CID 23198251
methyl 2-[2-carbamothioyl-2-(2-phenylethyl)hydrazinyl]-2-oxoacetate
CID 90036691
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
CID 80686540
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(methanesulfonamido)thiourea?
The IUPAC name of 1-benzyl-1-(methanesulfonamido)thiourea (CID 87822216) is 1-benzyl-1-(methanesulfonamido)thiourea.
What is the SMILES notation for 1-benzyl-1-(methanesulfonamido)thiourea?
The canonical SMILES for 1-benzyl-1-(methanesulfonamido)thiourea is CS(=O)(=O)NN(Cc1ccccc1)C(N)=S.
What is the InChIKey of 1-benzyl-1-(methanesulfonamido)thiourea?
The InChIKey is WQTRUCVRWKDEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-16(13,14)11-12(9(10)15)7-8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H2,10,15).
What are the key properties of 1-benzyl-1-(methanesulfonamido)thiourea?
1-benzyl-1-(methanesulfonamido)thiourea has a molecular weight of 259.36 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(methanesulfonamido)thiourea is sourced from PubChem (CID 87822216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).