N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide

C18H29N3O2S2 — CID 8768337

IUPACN-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O2S2/c1-4-5-10-19-18(24)20-11-13-21(14-12-20)25(22,23)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,24)
InChIKeyDASLVKODHMCXGF-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.79
Rot. Bonds6

About N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide

N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8768337) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8768337
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC NameN-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O2S2/c1-4-5-10-19-18(24)20-11-13-21(14-12-20)25(22,23)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,24)
InChIKeyDASLVKODHMCXGF-UHFFFAOYSA-N
XLogP2.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide (CID 8768337) is N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is DASLVKODHMCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c1-4-5-10-19-18(24)20-11-13-21(14-12-20)25(22,23)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,24).
What are the key properties of N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 383.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8768337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).