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

C12H19N3S — CID 116507576

IUPAC1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCCCNC(=S)N(C)CCc1ccncc1
InChIInChI=1S/C12H19N3S/c1-3-7-14-12(16)15(2)10-6-11-4-8-13-9-5-11/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,14,16)
InChIKeyWFFGEWGEGGYTSA-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.84
Rot. Bonds5

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

1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea (PubChem CID 116507576) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
PubChem CID116507576
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCCCNC(=S)N(C)CCc1ccncc1
InChIInChI=1S/C12H19N3S/c1-3-7-14-12(16)15(2)10-6-11-4-8-13-9-5-11/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,14,16)
InChIKeyWFFGEWGEGGYTSA-UHFFFAOYSA-N
XLogP1.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.84
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

3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
3-cyclopropyl-1-methyl-1-(2-pyridin-4-ylethyl)thiourea
CID 116507582
5-N-methyl-3-N-propyl-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109101177
N-methyl-6-(propylamino)-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109151190
N-methyl-4-(propylsulfamoyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 109058007
N-methyl-5-(propylamino)-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109223006
1-N-butyl-1-N,4-N-dimethyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048088
1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
CID 116508663
2-chloro-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 60913202
N-methyl-3-(pentylamino)-N-(2-pyridin-4-ylethyl)propanamide
CID 109026028
2-(dipropylamino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309038
3-amino-1-methyl-2-propyl-1-(2-pyridin-4-ylethyl)guanidine
CID 116513513

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea (CID 116507576) is 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea is CCCNC(=S)N(C)CCc1ccncc1.
What is the InChIKey of 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea?
The InChIKey is WFFGEWGEGGYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-7-14-12(16)15(2)10-6-11-4-8-13-9-5-11/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,14,16).
What are the key properties of 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea?
1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea has a molecular weight of 237.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 116507576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).