1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea

C16H25N5S — CID 57059065

IUPAC1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
SMILESNC(=NC(=S)NCCCc1ccccn1)N1CCCCCC1
InChIInChI=1S/C16H25N5S/c17-15(21-12-5-1-2-6-13-21)20-16(22)19-11-7-9-14-8-3-4-10-18-14/h3-4,8,10H,1-2,5-7,9,11-13H2,(H3,17,19,20,22)
InChIKeyPEMUPGVOJMRPRZ-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.08
Rot. Bonds4

About 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea

1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea (PubChem CID 57059065) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
PubChem CID57059065
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
SMILESNC(=NC(=S)NCCCc1ccccn1)N1CCCCCC1
InChIInChI=1S/C16H25N5S/c17-15(21-12-5-1-2-6-13-21)20-16(22)19-11-7-9-14-8-3-4-10-18-14/h3-4,8,10H,1-2,5-7,9,11-13H2,(H3,17,19,20,22)
InChIKeyPEMUPGVOJMRPRZ-UHFFFAOYSA-N
XLogP2.08
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.08
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

1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
CID 57063003
1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
CID 57284394
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578
2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111194496
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
(1S,3R,4R)-3-amino-4-hydroxy-N-(3-pyridin-2-ylpropyl)cyclopentane-1-carboxamide
CID 155501002
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(3-pyridin-2-ylpropyl)piperidine-3-carboxamide
CID 56867752
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
N-(3-pyridin-2-ylpropyl)azepane-4-carboxamide
CID 122565402

Frequently Asked Questions

What is the IUPAC name of 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The IUPAC name of 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea (CID 57059065) is 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea.
What is the SMILES notation for 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The canonical SMILES for 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea is NC(=NC(=S)NCCCc1ccccn1)N1CCCCCC1.
What is the InChIKey of 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The InChIKey is PEMUPGVOJMRPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c17-15(21-12-5-1-2-6-13-21)20-16(22)19-11-7-9-14-8-3-4-10-18-14/h3-4,8,10H,1-2,5-7,9,11-13H2,(H3,17,19,20,22).
What are the key properties of 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea has a molecular weight of 319.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea is sourced from PubChem (CID 57059065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).