1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea

C12H19N5S — CID 57123133

IUPAC1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea
SMILESCN(C)C(N)=NC(=S)NCCCc1cccnc1
InChIInChI=1S/C12H19N5S/c1-17(2)11(13)16-12(18)15-8-4-6-10-5-3-7-14-9-10/h3,5,7,9H,4,6,8H2,1-2H3,(H3,13,15,16,18)
InChIKeyGVYIVCPGGFVBIC-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.76
Rot. Bonds4

About 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea

1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea (PubChem CID 57123133) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea
PubChem CID57123133
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea
SMILESCN(C)C(N)=NC(=S)NCCCc1cccnc1
InChIInChI=1S/C12H19N5S/c1-17(2)11(13)16-12(18)15-8-4-6-10-5-3-7-14-9-10/h3,5,7,9H,4,6,8H2,1-2H3,(H3,13,15,16,18)
InChIKeyGVYIVCPGGFVBIC-UHFFFAOYSA-N
XLogP0.76
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
1,1-dimethyl-2-[N'-(pyridin-3-ylmethyl)carbamimidoyl]guanidine;hydrochloride
CID 140599394
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
CID 63758424
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465
N-[3-(dimethylamino)propyl]-4-pyridin-3-ylbutanamide
CID 110408294
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
3-[4-(dimethylsulfamoylamino)butyl]pyridine
CID 110661318
N'-tert-butyl-N-(3-pyridin-3-ylpropyl)propane-1,3-diamine
CID 113410445
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
2-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 110400247

Frequently Asked Questions

What is the IUPAC name of 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea?
The IUPAC name of 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea (CID 57123133) is 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea.
What is the SMILES notation for 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea?
The canonical SMILES for 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea is CN(C)C(N)=NC(=S)NCCCc1cccnc1.
What is the InChIKey of 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea?
The InChIKey is GVYIVCPGGFVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-17(2)11(13)16-12(18)15-8-4-6-10-5-3-7-14-9-10/h3,5,7,9H,4,6,8H2,1-2H3,(H3,13,15,16,18).
What are the key properties of 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea?
1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea has a molecular weight of 265.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea is sourced from PubChem (CID 57123133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).