1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea

C15H21N3O2S2 — CID 95764614

IUPAC1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-11(17-18-15(21)16-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H2,16,18,21)/b17-11+
InChIKeyRYFNWLCBBKEYLQ-GZTJUZNOSA-N
MW339.49 g/mol
LogP2.22
Rot. Bonds4

About 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea

1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea (PubChem CID 95764614) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
PubChem CID95764614
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C15H21N3O2S2/c1-11(17-18-15(21)16-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H2,16,18,21)/b17-11+
InChIKeyRYFNWLCBBKEYLQ-GZTJUZNOSA-N
XLogP2.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.22
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

N-[1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-2-methylfuran-3-carboxamide
CID 71897518
N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 96996184
1-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 96996119
3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
CID 96996132
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 11928021
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
(4-cyclopentylsulfonylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561781
4-cycloheptylsulfonylbenzoic acid
CID 82925823
4-cyclopentylsulfonyl-N'-hydroxybenzenecarboximidamide
CID 82501901
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea (CID 95764614) is 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea is CNC(=S)N/N=C(\C)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea?
The InChIKey is RYFNWLCBBKEYLQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-11(17-18-15(21)16-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H2,16,18,21)/b17-11+.
What are the key properties of 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea?
1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea has a molecular weight of 339.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea is sourced from PubChem (CID 95764614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).