N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

C16H15ClN4O3S2 — CID 2952534

IUPACN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C16H15ClN4O3S2/c17-11-3-1-4-12(21(23)24)14(11)19-6-8-20(9-7-19)16(25)18-15(22)13-5-2-10-26-13/h1-5,10H,6-9H2,(H,18,22,25)
InChIKeyCNIGBTUTULUDBP-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.15
Rot. Bonds3

About N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (PubChem CID 2952534) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
PubChem CID2952534
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC NameN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C16H15ClN4O3S2/c17-11-3-1-4-12(21(23)24)14(11)19-6-8-20(9-7-19)16(25)18-15(22)13-5-2-10-26-13/h1-5,10H,6-9H2,(H,18,22,25)
InChIKeyCNIGBTUTULUDBP-UHFFFAOYSA-N
XLogP3.15
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 2894113
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-({[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
N-[(2-chlorophenyl)carbamothioyl]-4-nitrothiophene-2-carboxamide
CID 145967419
[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2916967
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 2214873
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 37971857
N-[[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 37975222
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1265549

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (CID 2952534) is N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccs1.
What is the InChIKey of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The InChIKey is CNIGBTUTULUDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c17-11-3-1-4-12(21(23)24)14(11)19-6-8-20(9-7-19)16(25)18-15(22)13-5-2-10-26-13/h1-5,10H,6-9H2,(H,18,22,25).
What are the key properties of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2952534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).