1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea

C18H23N3S — CID 5387330

IUPAC1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
SMILESS=C(N/N=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3S/c22-17(21-19-12-13-4-2-1-3-5-13)20-18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2,(H2,20,21,22)/b19-12-
InChIKeyBWRCFVJIJQGTIW-UNOMPAQXSA-N
MW313.47 g/mol
LogP3.45
Rot. Bonds3

About 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea

1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea (PubChem CID 5387330) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
PubChem CID5387330
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
SMILESS=C(N/N=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3S/c22-17(21-19-12-13-4-2-1-3-5-13)20-18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2,(H2,20,21,22)/b19-12-
InChIKeyBWRCFVJIJQGTIW-UNOMPAQXSA-N
XLogP3.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3363317
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea (CID 5387330) is 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea is S=C(N/N=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea?
The InChIKey is BWRCFVJIJQGTIW-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H23N3S/c22-17(21-19-12-13-4-2-1-3-5-13)20-18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2,(H2,20,21,22)/b19-12-.
What are the key properties of 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea?
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea is sourced from PubChem (CID 5387330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).