[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea

C11H15N3O2S2 — CID 2297779

IUPAC[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)NNC(N)=S
InChIInChI=1S/C11H15N3O2S2/c1-8-3-5-10(6-4-8)18(15,16)7-9(2)13-14-11(12)17/h3-6,13H,2,7H2,1H3,(H3,12,14,17)
InChIKeyBCDWLNIXNCEAQX-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.62
Rot. Bonds5

About [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea

[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea (PubChem CID 2297779) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea
PubChem CID2297779
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)NNC(N)=S
InChIInChI=1S/C11H15N3O2S2/c1-8-3-5-10(6-4-8)18(15,16)7-9(2)13-14-11(12)17/h3-6,13H,2,7H2,1H3,(H3,12,14,17)
InChIKeyBCDWLNIXNCEAQX-UHFFFAOYSA-N
XLogP0.62
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(4-methylphenyl)sulfonylmethylthiourea
CID 15864848
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
CID 2835385
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea?
The IUPAC name of [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea (CID 2297779) is [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea.
What is the SMILES notation for [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea?
The canonical SMILES for [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea is C=C(CS(=O)(=O)c1ccc(C)cc1)NNC(N)=S.
What is the InChIKey of [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea?
The InChIKey is BCDWLNIXNCEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-8-3-5-10(6-4-8)18(15,16)7-9(2)13-14-11(12)17/h3-6,13H,2,7H2,1H3,(H3,12,14,17).
What are the key properties of [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea?
[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea has a molecular weight of 285.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea is sourced from PubChem (CID 2297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).