1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea

C28H29N3O2S2 — CID 15516070

IUPAC1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea
SMILESO=S(=O)(c1cccc2ccccc12)N1CCC(CNC(=S)NCc2cccc3ccccc23)CC1
InChIInChI=1S/C28H29N3O2S2/c32-35(33,27-14-6-10-23-8-2-4-13-26(23)27)31-17-15-21(16-18-31)19-29-28(34)30-20-24-11-5-9-22-7-1-3-12-25(22)24/h1-14,21H,15-20H2,(H2,29,30,34)
InChIKeyIFCTZPWJMBOTMH-UHFFFAOYSA-N
MW503.69 g/mol
LogP5.06
Rot. Bonds6

About 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea

1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea (PubChem CID 15516070) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea
PubChem CID15516070
Molecular FormulaC28H29N3O2S2
Molecular Weight503.69 g/mol
Exact Mass503.17
IUPAC Name1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea
SMILESO=S(=O)(c1cccc2ccccc12)N1CCC(CNC(=S)NCc2cccc3ccccc23)CC1
InChIInChI=1S/C28H29N3O2S2/c32-35(33,27-14-6-10-23-8-2-4-13-26(23)27)31-17-15-21(16-18-31)19-29-28(34)30-20-24-11-5-9-22-7-1-3-12-25(22)24/h1-14,21H,15-20H2,(H2,29,30,34)
InChIKeyIFCTZPWJMBOTMH-UHFFFAOYSA-N
XLogP5.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89237476
1-methylsulfonyl-N-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 95945588
4-(benzenesulfonyl)-1-naphthalen-1-ylsulfonylpiperidine
CID 90589478
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401
3-(2-chloroethyl)-1-naphthalen-1-ylsulfonylpyrrolidine
CID 114801891
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
1-(benzenesulfonyl)-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 58702020
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265
1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)urea
CID 22719668
1-(2-cyanophenyl)sulfonyl-N'-(2-naphthalen-1-ylacetyl)piperidine-4-carbohydrazide
CID 41264253
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 100779760

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea (CID 15516070) is 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea is O=S(=O)(c1cccc2ccccc12)N1CCC(CNC(=S)NCc2cccc3ccccc23)CC1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea?
The InChIKey is IFCTZPWJMBOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c32-35(33,27-14-6-10-23-8-2-4-13-26(23)27)31-17-15-21(16-18-31)19-29-28(34)30-20-24-11-5-9-22-7-1-3-12-25(22)24/h1-14,21H,15-20H2,(H2,29,30,34).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea?
1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea has a molecular weight of 503.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea is sourced from PubChem (CID 15516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).