1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea

C16H18N2OS — CID 2909739

IUPAC1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cccc2ccccc12
InChIInChI=1S/C16H18N2OS/c20-16(17-11-13-7-4-10-19-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,17,18,20)
InChIKeyORLMEVCVFBGHLY-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.31
Rot. Bonds3

About 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea

1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2909739) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2909739
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cccc2ccccc12
InChIInChI=1S/C16H18N2OS/c20-16(17-11-13-7-4-10-19-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,17,18,20)
InChIKeyORLMEVCVFBGHLY-UHFFFAOYSA-N
XLogP3.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Butylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2941776
N-(3-methylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112844
N-(2,5-dimethylphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112846
N-(3,4-dimethylphenyl)-4-[methyl(tetrahydrofuran-2-ylmethyl)amino]piperidine-1-carbothioamide
CID 4112940
1-Ethyl-3-(2-methoxyethyl)-1-naphthalen-1-ylthiourea
CID 2382570
1-(4-Methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897144
N-(3,4-dimethylphenyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 3871799
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-(naphthalen-1-yl)thiourea
CID 10318438
Urea, 1-(2,2-diethoxyethyl)-1-methyl-3-(1-naphthyl)-2-thio-
CID 3004644
N-(2,2-Dimethoxyethyl)-N-methyl-N'-naphthalen-1-ylcarbamimidothioic acid
CID 3004648
1-(3-Methylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2900918
1-(2-Morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea (CID 2909739) is 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ORLMEVCVFBGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c20-16(17-11-13-7-4-10-19-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,17,18,20).
What are the key properties of 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea?
1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2909739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).