3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

C17H26N4O3S2 — CID 1397280

IUPAC3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-13(2)12-16(22)19-17(25)18-14-4-6-15(7-5-14)20-8-10-21(11-9-20)26(3,23)24/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,25)
InChIKeyYDLCEONDUFGGSE-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.63
Rot. Bonds5

About 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (PubChem CID 1397280) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
PubChem CID1397280
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-13(2)12-16(22)19-17(25)18-14-4-6-15(7-5-14)20-8-10-21(11-9-20)26(3,23)24/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,25)
InChIKeyYDLCEONDUFGGSE-UHFFFAOYSA-N
XLogP1.63
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.63
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-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 17110172
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17116375
3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3881704
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 19629547
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (CID 1397280) is 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is YDLCEONDUFGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-13(2)12-16(22)19-17(25)18-14-4-6-15(7-5-14)20-8-10-21(11-9-20)26(3,23)24/h4-7,13H,8-12H2,1-3H3,(H2,18,19,22,25).
What are the key properties of 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 398.55 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 1397280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).