4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide

C13H20ClN3O3S3 — CID 55353568

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O3S3/c1-20-10-2-5-15-13(21)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,21)
InChIKeyYXGOBRLVYYBCHW-UHFFFAOYSA-N
MW397.98 g/mol
LogP1.62
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 55353568) has the molecular formula C13H20ClN3O3S3 and a molecular weight of 397.98 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID55353568
Molecular FormulaC13H20ClN3O3S3
Molecular Weight397.98 g/mol
Exact Mass397.04
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O3S3/c1-20-10-2-5-15-13(21)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,21)
InChIKeyYXGOBRLVYYBCHW-UHFFFAOYSA-N
XLogP1.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.98
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-prop-2-enylpiperazine-1-carbothioamide
CID 8675773
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27534697
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide
CID 55809091
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 55353568) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is YXGOBRLVYYBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S3/c1-20-10-2-5-15-13(21)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,21).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 397.98 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 55353568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).