1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea

C8H9ClN2O2S3 — CID 2141687

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClN2O2S3/c1-2-5-10-8(14)11-16(12,13)7-4-3-6(9)15-7/h2-4H,1,5H2,(H2,10,11,14)
InChIKeyWJELHQDHWMZTPX-UHFFFAOYSA-N
MW296.83 g/mol
LogP1.74
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea

1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea (PubChem CID 2141687) has the molecular formula C8H9ClN2O2S3 and a molecular weight of 296.83 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
PubChem CID2141687
Molecular FormulaC8H9ClN2O2S3
Molecular Weight296.83 g/mol
Exact Mass295.95
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H9ClN2O2S3/c1-2-5-10-8(14)11-16(12,13)7-4-3-6(9)15-7/h2-4H,1,5H2,(H2,10,11,14)
InChIKeyWJELHQDHWMZTPX-UHFFFAOYSA-N
XLogP1.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8675773
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-prop-2-enylacetamide
CID 9442232
1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
CID 4566400
2-amino-N-(5-chlorothiophen-2-yl)sulfonylacetamide
CID 68844992
1-(5-chlorothiophen-2-yl)sulfonyl-3-propylurea
CID 134117146
5-chloro-N-[6-(prop-2-enylamino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113009417
N-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanamide
CID 47108883
6-[4-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]sulfanyl-N-prop-2-enylpyridine-3-carboxamide
CID 46388198
2-(4-bromophenyl)-N-(5-chlorothiophen-2-yl)sulfonylacetamide
CID 47108955
N-(5-chlorothiophen-2-yl)sulfonylfuran-2-carboxamide
CID 47108903
5-chloro-N-[(2-hydroxyphenyl)methyl]thiophene-2-sulfonamide
CID 113317167
2-[(5-chlorothiophen-2-yl)sulfonylamino]oxyacetic acid
CID 60661310

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea (CID 2141687) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea is C=CCNC(=S)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea?
The InChIKey is WJELHQDHWMZTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S3/c1-2-5-10-8(14)11-16(12,13)7-4-3-6(9)15-7/h2-4H,1,5H2,(H2,10,11,14).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea has a molecular weight of 296.83 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea is sourced from PubChem (CID 2141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).