3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea

C12H17N3S — CID 116507582

IUPAC3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCN(CCc1ccncc1)C(=S)NC1CC1
InChIInChI=1S/C12H17N3S/c1-15(12(16)14-11-2-3-11)9-6-10-4-7-13-8-5-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,16)
InChIKeyOTOWJAVEWITEEF-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.59
Rot. Bonds4

About 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea

3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea (PubChem CID 116507582) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea
PubChem CID116507582
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCN(CCc1ccncc1)C(=S)NC1CC1
InChIInChI=1S/C12H17N3S/c1-15(12(16)14-11-2-3-11)9-6-10-4-7-13-8-5-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,16)
InChIKeyOTOWJAVEWITEEF-UHFFFAOYSA-N
XLogP1.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
CID 116507576
N-cycloheptyl-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948907
1-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109050711
N-cyclohexyl-2-[methyl(2-pyridin-4-ylethyl)amino]acetamide
CID 108993655
2-N-cyclohexyl-1-N-methyl-1-N-(2-pyridin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109132403
N-cyclopentyl-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109013454
N-methyl-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110690019
2-N-cycloheptyl-6-N-methyl-6-N-(2-pyridin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109098676
N-methyl-N-(2-pyridin-4-ylethyl)oxane-3-carboxamide
CID 110852657
N-methyl-N-(2-pyridin-4-ylethyl)cyclohexanecarboximidamide
CID 63175381
3-(cyclohexylamino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109014143
N,4-dimethyl-N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 108987957

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea (CID 116507582) is 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea is CN(CCc1ccncc1)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea?
The InChIKey is OTOWJAVEWITEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15(12(16)14-11-2-3-11)9-6-10-4-7-13-8-5-10/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,16).
What are the key properties of 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea?
3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea has a molecular weight of 235.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 116507582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).