4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

C12H16ClN3O2S3 — CID 8675773

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClN3O2S3/c1-2-5-14-12(19)15-6-8-16(9-7-15)21(17,18)11-4-3-10(13)20-11/h2-4H,1,5-9H2,(H,14,19)
InChIKeyYOPDOERUVZKQNK-UHFFFAOYSA-N
MW365.93 g/mol
LogP1.77
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 8675773) has the molecular formula C12H16ClN3O2S3 and a molecular weight of 365.93 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID8675773
Molecular FormulaC12H16ClN3O2S3
Molecular Weight365.93 g/mol
Exact Mass365.01
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H16ClN3O2S3/c1-2-5-14-12(19)15-6-8-16(9-7-15)21(17,18)11-4-3-10(13)20-11/h2-4H,1,5-9H2,(H,14,19)
InChIKeyYOPDOERUVZKQNK-UHFFFAOYSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 7943608
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 55353568
4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8745410
4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 42993067
1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
CID 2141687
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
2-(4-chlorophenyl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 18273497
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 24680213
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (CID 8675773) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is YOPDOERUVZKQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S3/c1-2-5-14-12(19)15-6-8-16(9-7-15)21(17,18)11-4-3-10(13)20-11/h2-4H,1,5-9H2,(H,14,19).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 365.93 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 8675773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).