N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

C20H23ClN4O2S2 — CID 2214873

IUPACN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)23-20(28)22-14-6-7-16(15(21)13-14)24-8-10-25(11-9-24)19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,26,28)
InChIKeyBNANIDIWBSLWFS-UHFFFAOYSA-N
MW451.02 g/mol
LogP3.98
Rot. Bonds5

About N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 2214873) has the molecular formula C20H23ClN4O2S2 and a molecular weight of 451.02 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID2214873
Molecular FormulaC20H23ClN4O2S2
Molecular Weight451.02 g/mol
Exact Mass450.10
IUPAC NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)23-20(28)22-14-6-7-16(15(21)13-14)24-8-10-25(11-9-24)19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,26,28)
InChIKeyBNANIDIWBSLWFS-UHFFFAOYSA-N
XLogP3.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-(3-chloro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 806954
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 2894113
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[[3-chloro-2-(1-piperidinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 1254644
N-[({4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}amino)carbonothioyl]butanamide
CID 1257587
N-({[3-chloro-4-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 1341238
3-methyl-N-((4-(4-(thiophene-2-carbonyl)piperazin-1-yl)phenyl)carbamothioyl)butanamide
CID 1397552
N-(5-chloro-2-piperidinophenyl)-2-thiophenecarboxamide
CID 1489366
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1616060
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
CID 2194976
N-{[4-(2-chloro-6-nitrophenyl)-1-piperazinyl]carbonothioyl}-2-thiophenecarboxamide
CID 2952534

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (CID 2214873) is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is BNANIDIWBSLWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)23-20(28)22-14-6-7-16(15(21)13-14)24-8-10-25(11-9-24)19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,26,28).
What are the key properties of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 451.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 2214873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).