1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

C14H22N4S — CID 100631270

IUPAC1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCN2CCCC2)c1
InChIInChI=1S/C14H22N4S/c1-12-5-7-15-13(11-12)17-14(19)16-6-4-10-18-8-2-3-9-18/h5,7,11H,2-4,6,8-10H2,1H3,(H2,15,16,17,19)
InChIKeyNSUIVQHDIAVGBK-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.16
Rot. Bonds5

About 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 100631270) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID100631270
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCc1ccnc(NC(=S)NCCCN2CCCC2)c1
InChIInChI=1S/C14H22N4S/c1-12-5-7-15-13(11-12)17-14(19)16-6-4-10-18-8-2-3-9-18/h5,7,11H,2-4,6,8-10H2,1H3,(H2,15,16,17,19)
InChIKeyNSUIVQHDIAVGBK-UHFFFAOYSA-N
XLogP2.16
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(3-methyl-2-pyridinyl)-3-(3-piperidin-1-ylpropyl)thiourea
CID 100621309
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-(2-piperidin-1-ylethyl)-3-pyridin-2-ylthiourea
CID 3002933
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(1-methylcyclohexyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100772366
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (CID 100631270) is 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is Cc1ccnc(NC(=S)NCCCN2CCCC2)c1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is NSUIVQHDIAVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-12-5-7-15-13(11-12)17-14(19)16-6-4-10-18-8-2-3-9-18/h5,7,11H,2-4,6,8-10H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 278.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 100631270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).