4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide

C16H21N3S3 — CID 16763123

IUPAC4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1cccs1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C16H21N3S3/c20-16(17-13-15-4-2-12-22-15)19-9-7-18(8-10-19)6-5-14-3-1-11-21-14/h1-4,11-12H,5-10,13H2,(H,17,20)
InChIKeyCNACPYLUEHQRMP-UHFFFAOYSA-N
MW351.57 g/mol
LogP3.04
Rot. Bonds5

About 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide

4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 16763123) has the molecular formula C16H21N3S3 and a molecular weight of 351.57 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID16763123
Molecular FormulaC16H21N3S3
Molecular Weight351.57 g/mol
Exact Mass351.09
IUPAC Name4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1cccs1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C16H21N3S3/c20-16(17-13-15-4-2-12-22-15)19-9-7-18(8-10-19)6-5-14-3-1-11-21-14/h1-4,11-12H,5-10,13H2,(H,17,20)
InChIKeyCNACPYLUEHQRMP-UHFFFAOYSA-N
XLogP3.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Thien-2-ylmethyl)piperazine
CID 566208
(8E)-6-methyl-4-(2-thienyl)-8-(2-thienylmethylene)-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 6475714
1-(thiophen-2-ylmethyl)-1H-imidazole-2-thiol
CID 10198071
3,5-Di(2-thienylmethyl)-1,3,5-thiadiazinane-2-thione
CID 334846
1-Cyclohexyl-3-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)thiourea
CID 16195017
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
4-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 11543233
1,1-Dimethyl-3-(thiophen-2-ylmethyl)thiourea
CID 2732032
5-(Thiophen-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 2797820
1,3-Bis(thiophen-2-ylmethyl)-1,3-diazinane-5-carbonitrile
CID 2806057
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
1(2H)-Pyrazinecarbothioamide, N-[(4-fluorophenyl)methyl]tetrahydro-4-[2-(2-thienyl)ethyl]-
CID 16763122

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide (CID 16763123) is 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1cccs1)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is CNACPYLUEHQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S3/c20-16(17-13-15-4-2-12-22-15)19-9-7-18(8-10-19)6-5-14-3-1-11-21-14/h1-4,11-12H,5-10,13H2,(H,17,20).
What are the key properties of 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide?
4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 351.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 16763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).