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

C20H24N4O2S2 — CID 1257587

IUPACN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-2-4-18(25)22-20(27)21-15-6-8-16(9-7-15)23-10-12-24(13-11-23)19(26)17-5-3-14-28-17/h3,5-9,14H,2,4,10-13H2,1H3,(H2,21,22,25,27)
InChIKeyRMIQTQJRQFAJKF-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.32
Rot. Bonds5

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

N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 1257587) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID1257587
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-2-4-18(25)22-20(27)21-15-6-8-16(9-7-15)23-10-12-24(13-11-23)19(26)17-5-3-14-28-17/h3,5-9,14H,2,4,10-13H2,1H3,(H2,21,22,25,27)
InChIKeyRMIQTQJRQFAJKF-UHFFFAOYSA-N
XLogP3.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.32
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

Piperazine, 1-phenyl-4-(2-thenoyl)-
CID 259478
1-Phenyl-3-(thiophene-2-carbonyl)-thiourea
CID 817333
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
1-{5-[(3-Anilino-1-piperidinyl)carbonyl]-2-thienyl}ethanone
CID 24791777
N-[4-[[acetamido(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide
CID 892549
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607
N-((4-morpholinophenyl)carbamothioyl)thiophene-2-carboxamide
CID 718042
N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 882702
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1081265
{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}amine
CID 1154358
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 718994

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (CID 1257587) is N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is RMIQTQJRQFAJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-2-4-18(25)22-20(27)21-15-6-8-16(9-7-15)23-10-12-24(13-11-23)19(26)17-5-3-14-28-17/h3,5-9,14H,2,4,10-13H2,1H3,(H2,21,22,25,27).
What are the key properties of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 416.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 1257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).