1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea

C11H15N3O2S2 — CID 5223896

IUPAC1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15N3O2S2/c1-9(2)8-12-11(17)13-14-18(15,16)10-6-4-3-5-7-10/h3-7,14H,1,8H2,2H3,(H2,12,13,17)
InChIKeyVMWHJIMZKUTNDP-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.92
Rot. Bonds5

About 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea

1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 5223896) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea
PubChem CID5223896
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15N3O2S2/c1-9(2)8-12-11(17)13-14-18(15,16)10-6-4-3-5-7-10/h3-7,14H,1,8H2,2H3,(H2,12,13,17)
InChIKeyVMWHJIMZKUTNDP-UHFFFAOYSA-N
XLogP0.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
CID 114618691
1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
CID 8728288
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
1-[4-methyl-3-(phenylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 43076252
1-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 25035237
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455
1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
CID 2210355
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8766861
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea
CID 8730830

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea (CID 5223896) is 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is VMWHJIMZKUTNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-9(2)8-12-11(17)13-14-18(15,16)10-6-4-3-5-7-10/h3-7,14H,1,8H2,2H3,(H2,12,13,17).
What are the key properties of 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea?
1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 285.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 5223896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).