1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea

C9H16N2OS — CID 130621427

IUPAC1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1CCC=CO1
InChIInChI=1S/C9H16N2OS/c1-2-10-9(13)11-7-8-5-3-4-6-12-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,13)
InChIKeyPIXXNURJSDAESU-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.16
Rot. Bonds3

About 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea

1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea (PubChem CID 130621427) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea
PubChem CID130621427
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1CCC=CO1
InChIInChI=1S/C9H16N2OS/c1-2-10-9(13)11-7-8-5-3-4-6-12-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,13)
InChIKeyPIXXNURJSDAESU-UHFFFAOYSA-N
XLogP1.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.16
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

2-amino-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylpropanamide
CID 130964270
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2,2-dimethylcyclobutan-1-ol
CID 114629005
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,2-dimethylbutan-1-amine
CID 105022122
O-ethyl 3-(3,4-dihydro-2H-pyran-2-yl)propanethioate
CID 54250960
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720114
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N-ethylethanesulfonamide
CID 107094808
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 62064917
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-methylcyclopentan-1-amine
CID 62064257
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N-methylpropanamide
CID 62064941
1-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]cycloheptan-1-ol
CID 65123371
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
CID 62064419
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea (CID 130621427) is 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea is CCNC(=S)NCC1CCC=CO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea?
The InChIKey is PIXXNURJSDAESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-10-9(13)11-7-8-5-3-4-6-12-8/h4,6,8H,2-3,5,7H2,1H3,(H2,10,11,13).
What are the key properties of 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea?
1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea has a molecular weight of 200.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethylthiourea is sourced from PubChem (CID 130621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).