1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea

C11H23N3S — CID 116507549

IUPAC1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
SMILESCCCCNC(=S)NCC1CCN(C)C1
InChIInChI=1S/C11H23N3S/c1-3-4-6-12-11(15)13-8-10-5-7-14(2)9-10/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyKNNDIKKJHSIVNE-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.20
Rot. Bonds5

About 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea

1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea (PubChem CID 116507549) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
PubChem CID116507549
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
SMILESCCCCNC(=S)NCC1CCN(C)C1
InChIInChI=1S/C11H23N3S/c1-3-4-6-12-11(15)13-8-10-5-7-14(2)9-10/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyKNNDIKKJHSIVNE-UHFFFAOYSA-N
XLogP1.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
CID 115602001
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
CID 115571033
1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
CID 116508788
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
CID 115594237
1-butyl-3-heptylthiourea
CID 19650868
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
CID 20664945
N-[(1-methylpiperidin-4-yl)methyl]decan-1-amine
CID 62223084
3-ethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]propan-1-amine
CID 65175607
1-(3-cyclopropylpropyl)-3-propylthiourea
CID 115635620

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea (CID 116507549) is 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea is CCCCNC(=S)NCC1CCN(C)C1.
What is the InChIKey of 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
The InChIKey is KNNDIKKJHSIVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-3-4-6-12-11(15)13-8-10-5-7-14(2)9-10/h10H,3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea?
1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea has a molecular weight of 229.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea is sourced from PubChem (CID 116507549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).