[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea

C11H13N3O2S2 — CID 87243266

IUPAC[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea
SMILESCS(=O)(=O)c1ccc(/C=C/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H13N3O2S2/c1-18(15,16)10-6-4-9(5-7-10)3-2-8-13-14-11(12)17/h2-8H,1H3,(H3,12,14,17)/b3-2+,13-8+
InChIKeyRSEDZSXKZBWLFO-KFKHOQBUSA-N
MW283.38 g/mol
LogP0.92
Rot. Bonds4

About [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea

[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea (PubChem CID 87243266) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea
PubChem CID87243266
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea
SMILESCS(=O)(=O)c1ccc(/C=C/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H13N3O2S2/c1-18(15,16)10-6-4-9(5-7-10)3-2-8-13-14-11(12)17/h2-8H,1H3,(H3,12,14,17)/b3-2+,13-8+
InChIKeyRSEDZSXKZBWLFO-KFKHOQBUSA-N
XLogP0.92
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.92
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'}

Analyze [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
[3-(3-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 86633308
[[(E)-3-(3-cyanophenyl)prop-2-enylidene]amino]thiourea
CID 173040513
[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 57221575
(E)-2-(4-methylsulfonylphenyl)ethenesulfonamide
CID 43532219
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
1,3-bis(cinnamylideneamino)urea
CID 2823909
methyl N-[(E)-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]carbamate
CID 90120952
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
1-[(E)-cinnamylideneamino]-3-methylurea
CID 167350066

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea?
The IUPAC name of [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea (CID 87243266) is [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea is CS(=O)(=O)c1ccc(/C=C/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea?
The InChIKey is RSEDZSXKZBWLFO-KFKHOQBUSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-18(15,16)10-6-4-9(5-7-10)3-2-8-13-14-11(12)17/h2-8H,1H3,(H3,12,14,17)/b3-2+,13-8+.
What are the key properties of [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea?
[(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea has a molecular weight of 283.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-(4-methylsulfonylphenyl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 87243266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).