1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea

C13H17N3O2S2 — CID 96996119

IUPAC1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC1CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S2/c1-9(15-16-13(19)14-11-5-6-11)10-3-7-12(8-4-10)20(2,17)18/h3-4,7-8,11H,5-6H2,1-2H3,(H2,14,16,19)/b15-9+
InChIKeyFRMDEORMOANLDL-OQLLNIDSSA-N
MW311.43 g/mol
LogP1.44
Rot. Bonds4

About 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea

1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea (PubChem CID 96996119) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
PubChem CID96996119
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC1CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S2/c1-9(15-16-13(19)14-11-5-6-11)10-3-7-12(8-4-10)20(2,17)18/h3-4,7-8,11H,5-6H2,1-2H3,(H2,14,16,19)/b15-9+
InChIKeyFRMDEORMOANLDL-OQLLNIDSSA-N
XLogP1.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 11928021
1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
CID 95764614
1-cyclohexyl-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 4226661
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 162344959
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
4-methylsulfonyl-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
CID 97311336
1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea
CID 134102170
1-cyclohexyl-3-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]thiourea
CID 135731260
N-(azepan-4-yl)-4-methylsulfonylbenzamide
CID 105059657

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea (CID 96996119) is 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NC1CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The InChIKey is FRMDEORMOANLDL-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9(15-16-13(19)14-11-5-6-11)10-3-7-12(8-4-10)20(2,17)18/h3-4,7-8,11H,5-6H2,1-2H3,(H2,14,16,19)/b15-9+.
What are the key properties of 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea has a molecular weight of 311.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 96996119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).