1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea

C16H22N6S — CID 170856084

IUPAC1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea
SMILESN/C(=N\NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIInChI=1S/C16H22N6S/c17-14(13-9-18-1-2-19-13)21-22-15(23)20-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,9-12H,3-8H2,(H2,17,21)(H2,20,22,23)
InChIKeyRYYPIUVYSUUYCH-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.53
Rot. Bonds3

About 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea

1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea (PubChem CID 170856084) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea
PubChem CID170856084
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea
SMILESN/C(=N\NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIInChI=1S/C16H22N6S/c17-14(13-9-18-1-2-19-13)21-22-15(23)20-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,9-12H,3-8H2,(H2,17,21)(H2,20,22,23)
InChIKeyRYYPIUVYSUUYCH-UHFFFAOYSA-N
XLogP1.53
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea
CID 170856074
N-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]furan-2-carboxamide
CID 170856265
[(Z)-1-pyrazin-2-ylethylideneamino]thiourea
CID 5375406
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3744269
1-[(E)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-aminothiourea
CID 5494283
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
N-(1-adamantyl)-5-aminopyridine-2-carboxamide
CID 81309951
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990
dichlorocopper;1-methyl-3-(1-pyrazin-2-ylethylideneamino)thiourea
CID 3005689

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea (CID 170856084) is 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea is N/C(=N\NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cnccn1.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea?
The InChIKey is RYYPIUVYSUUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c17-14(13-9-18-1-2-19-13)21-22-15(23)20-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,9-12H,3-8H2,(H2,17,21)(H2,20,22,23).
What are the key properties of 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea?
1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea has a molecular weight of 330.46 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 170856084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).