N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

C16H16ClN3OS2 — CID 1265549

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccs1
InChIInChI=1S/C16H16ClN3OS2/c17-11-5-3-6-12(14(11)20-8-1-2-9-20)18-16(22)19-15(21)13-7-4-10-23-13/h3-7,10H,1-2,8-9H2,(H2,18,19,21,22)
InChIKeyWSHXKULAXIEDAV-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.13
Rot. Bonds3

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 1265549) has the molecular formula C16H16ClN3OS2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID1265549
Molecular FormulaC16H16ClN3OS2
Molecular Weight365.91 g/mol
Exact Mass365.04
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccs1
InChIInChI=1S/C16H16ClN3OS2/c17-11-5-3-6-12(14(11)20-8-1-2-9-20)18-16(22)19-15(21)13-7-4-10-23-13/h3-7,10H,1-2,8-9H2,(H2,18,19,21,22)
InChIKeyWSHXKULAXIEDAV-UHFFFAOYSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 806954
N-({[2-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 889832
N-[[3-chloro-2-(1-piperidinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 1254644
N-({[3-chloro-4-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 1341238
N-(5-chloro-2-piperidinophenyl)-2-thiophenecarboxamide
CID 1489366
N-{[4-(2-chloro-6-nitrophenyl)-1-piperazinyl]carbonothioyl}-2-thiophenecarboxamide
CID 2952534
N-[[2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 889679
N-[[3-chloro-4-(4-morpholinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 1047584
N-({[3-chloro-2-(4-morpholinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 1254646
N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 2963772
Pyrrolidine-1,2-dicarboxylic acid 1-[(2-chloro-phenyl)-amide] 2-[(thiophen-2-ylmethyl)-amide]
CID 3230285
N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739003

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 1265549) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cccs1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is WSHXKULAXIEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS2/c17-11-5-3-6-12(14(11)20-8-1-2-9-20)18-16(22)19-15(21)13-7-4-10-23-13/h3-7,10H,1-2,8-9H2,(H2,18,19,21,22).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1265549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).