1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea

C11H19N3OS — CID 103723905

IUPAC1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccn(C)c1
InChIInChI=1S/C11H19N3OS/c1-14-6-4-10(9-14)8-13-11(16)12-5-3-7-15-2/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,16)
InChIKeyLJTWQUKCIVZBFH-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.03
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea

1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea (PubChem CID 103723905) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
PubChem CID103723905
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccn(C)c1
InChIInChI=1S/C11H19N3OS/c1-14-6-4-10(9-14)8-13-11(16)12-5-3-7-15-2/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,16)
InChIKeyLJTWQUKCIVZBFH-UHFFFAOYSA-N
XLogP1.03
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.03
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-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
2-(2-methoxyethoxy)-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 103721962
N-(2-methoxyethyl)-3-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 112547870
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 115886828
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324710
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967244
3-(2-methoxyethyl)-1-methylpyrrole
CID 143232887
N-[(1-methylpyrrol-3-yl)methyl]pentanamide
CID 110782459
2-methoxy-N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]ethanamine
CID 66404198
1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
CID 115587874

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea (CID 103723905) is 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea is COCCCNC(=S)NCc1ccn(C)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea?
The InChIKey is LJTWQUKCIVZBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-14-6-4-10(9-14)8-13-11(16)12-5-3-7-15-2/h4,6,9H,3,5,7-8H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea?
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea has a molecular weight of 241.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea is sourced from PubChem (CID 103723905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).