1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea

C17H23N5S — CID 5494283

IUPAC1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea
SMILESNNC(=S)N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N5S/c18-20-16(23)22-21-15(14-3-1-2-4-19-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10,18H2,(H2,20,22,23)/b21-15-
InChIKeyHSXLNDYJUCQYJO-QNGOZBTKSA-N
MW329.47 g/mol
LogP2.34
Rot. Bonds3

About 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea

1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea (PubChem CID 5494283) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea.

Molecular Properties

Compound Name1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea
PubChem CID5494283
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea
SMILESNNC(=S)N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N5S/c18-20-16(23)22-21-15(14-3-1-2-4-19-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10,18H2,(H2,20,22,23)/b21-15-
InChIKeyHSXLNDYJUCQYJO-QNGOZBTKSA-N
XLogP2.34
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethylideneamino]pyridine-2-carboxamide
CID 2852529
N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide
CID 4123765
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-pyridin-2-ylethenylhydrazine
CID 170235415
1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea
CID 170856084
N-[4-oxo-4-[2-(pyridine-2-carbonyl)hydrazinyl]butyl]adamantane-1-carboxamide
CID 9401958
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
1-pyridin-2-ylethanethione
CID 89010255
N-[[(1R,3S)-5-hydroxy-2-adamantylidene]amino]pyridine-2-carboxamide
CID 768050
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea?
The IUPAC name of 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea (CID 5494283) is 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea.
What is the SMILES notation for 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea?
The canonical SMILES for 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea is NNC(=S)N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea?
The InChIKey is HSXLNDYJUCQYJO-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H23N5S/c18-20-16(23)22-21-15(14-3-1-2-4-19-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10,18H2,(H2,20,22,23)/b21-15-.
What are the key properties of 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea?
1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea has a molecular weight of 329.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea is sourced from PubChem (CID 5494283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).