4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

C18H21N3O2S2 — CID 42993067

IUPAC4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H21N3O2S2/c1-2-9-19-18(24)20-10-12-21(13-11-20)25(22,23)17-8-7-15-5-3-4-6-16(15)14-17/h2-8,14H,1,9-13H2,(H,19,24)
InChIKeyAWZZGKWHXRGZAJ-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.21
Rot. Bonds4

About 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 42993067) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID42993067
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H21N3O2S2/c1-2-9-19-18(24)20-10-12-21(13-11-20)25(22,23)17-8-7-15-5-3-4-6-16(15)14-17/h2-8,14H,1,9-13H2,(H,19,24)
InChIKeyAWZZGKWHXRGZAJ-UHFFFAOYSA-N
XLogP2.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8745410
4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8675773
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
ethyl N-[3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 55644361
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
1-(2-methylprop-2-enyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 8692259
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28503022
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (CID 42993067) is 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is AWZZGKWHXRGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-2-9-19-18(24)20-10-12-21(13-11-20)25(22,23)17-8-7-15-5-3-4-6-16(15)14-17/h2-8,14H,1,9-13H2,(H,19,24).
What are the key properties of 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 375.52 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 42993067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).