1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea

C13H19N5S — CID 57063003

IUPAC1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
SMILESNC(=NC(=S)NCCc1ccccn1)N1CCCC1
InChIInChI=1S/C13H19N5S/c14-12(18-9-3-4-10-18)17-13(19)16-8-6-11-5-1-2-7-15-11/h1-2,5,7H,3-4,6,8-10H2,(H3,14,16,17,19)
InChIKeyLHDRRKAHOSWIEW-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.91
Rot. Bonds3

About 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea

1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 57063003) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID57063003
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
SMILESNC(=NC(=S)NCCc1ccccn1)N1CCCC1
InChIInChI=1S/C13H19N5S/c14-12(18-9-3-4-10-18)17-13(19)16-8-6-11-5-1-2-7-15-11/h1-2,5,7H,3-4,6,8-10H2,(H3,14,16,17,19)
InChIKeyLHDRRKAHOSWIEW-UHFFFAOYSA-N
XLogP0.91
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
CID 57059065
1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
CID 57284394
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111567241
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
2-(2-methyl-3-piperidin-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111074682
1-N,1-N-dimethyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 47028685
1-N-phenyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 51250780
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
2-(2-pyridin-2-ylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083640
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378

Frequently Asked Questions

What is the IUPAC name of 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea (CID 57063003) is 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea is NC(=NC(=S)NCCc1ccccn1)N1CCCC1.
What is the InChIKey of 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is LHDRRKAHOSWIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c14-12(18-9-3-4-10-18)17-13(19)16-8-6-11-5-1-2-7-15-11/h1-2,5,7H,3-4,6,8-10H2,(H3,14,16,17,19).
What are the key properties of 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea?
1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 277.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 57063003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).