1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea

C9H17N3S — CID 130677604

IUPAC1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCN1CC=CCC1
InChIInChI=1S/C9H17N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-3H,4-8H2,1H3,(H2,10,11,13)
InChIKeyUAYIWMPPASULCM-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.34
Rot. Bonds3

About 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea

1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea (PubChem CID 130677604) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea
PubChem CID130677604
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCN1CC=CCC1
InChIInChI=1S/C9H17N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-3H,4-8H2,1H3,(H2,10,11,13)
InChIKeyUAYIWMPPASULCM-UHFFFAOYSA-N
XLogP0.34
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131129978
1-(1-methyl-3,6-dihydro-2H-pyridin-2-yl)piperazine
CID 163952102
1-Methyl-4-(1,2,3,6-tetrahydropyridin-2-yl)piperazine
CID 169569614
N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 13034316
2-N,2-N,3-N,1-tetramethyl-3,6-dihydro-2H-pyridine-2,3-diamine
CID 18730090
N-prop-2-enyl-4-propylpiperazine-1-carbothioamide
CID 20180713
(2S,3S)-2-N,2-N,3-N,1-tetramethyl-3,6-dihydro-2H-pyridine-2,3-diamine
CID 59885947
N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 127012113
5-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618934
N,5-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130618965
4-methyl-N-propyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130661022
N,3,5-trimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130668461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea (CID 130677604) is 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea is CNC(=S)NCCN1CC=CCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea?
The InChIKey is UAYIWMPPASULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-10-9(13)11-5-8-12-6-3-2-4-7-12/h2-3H,4-8H2,1H3,(H2,10,11,13).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea?
1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea has a molecular weight of 199.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-3-methylthiourea is sourced from PubChem (CID 130677604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).