N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

C15H14Cl2N2S2 — CID 2805690

IUPACN-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCC1c1cccs1
InChIInChI=1S/C15H14Cl2N2S2/c16-10-5-6-12(11(17)9-10)18-15(20)19-7-1-3-13(19)14-4-2-8-21-14/h2,4-6,8-9,13H,1,3,7H2,(H,18,20)
InChIKeyMSQNZKKREVVRFP-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.59
Rot. Bonds2

About N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (PubChem CID 2805690) has the molecular formula C15H14Cl2N2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
PubChem CID2805690
Molecular FormulaC15H14Cl2N2S2
Molecular Weight357.33 g/mol
Exact Mass356.00
IUPAC NameN-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCC1c1cccs1
InChIInChI=1S/C15H14Cl2N2S2/c16-10-5-6-12(11(17)9-10)18-15(20)19-7-1-3-13(19)14-4-2-8-21-14/h2,4-6,8-9,13H,1,3,7H2,(H,18,20)
InChIKeyMSQNZKKREVVRFP-UHFFFAOYSA-N
XLogP5.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-N'-(2-thienylmethyl)thiourea
CID 2730105
1-(3-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2059105
1-(2-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 892696
1-(2,3-Dichlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 970626
1-(4-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2257886
1-(2-Chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2,4-Dichlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 4359782
N-(2,4-dichlorophenyl)-4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
CID 2739366
3-(4-Chlorophenyl)-1,1-bis(thiophen-2-ylmethyl)urea
CID 1163207
1-(4-Chlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639891
1-(3,4-Dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 3994334
N-(4-chlorophenyl)(2-(2-thienyl)pyrrolidinyl)carboxamide
CID 3358402

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (CID 2805690) is N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1Cl)N1CCCC1c1cccs1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is MSQNZKKREVVRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S2/c16-10-5-6-12(11(17)9-10)18-15(20)19-7-1-3-13(19)14-4-2-8-21-14/h2,4-6,8-9,13H,1,3,7H2,(H,18,20).
What are the key properties of N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 357.33 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 2805690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).