1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea

C20H25N3S — CID 92523804

IUPAC1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
SMILESS=C(N/N=C\C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N3S/c24-19(23-21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-8,16-18H,9-14H2,(H2,22,23,24)/b7-4-,21-8-
InChIKeyZNKDQFFAMQEZSJ-REZSQNNYSA-N
MW339.51 g/mol
LogP4.12
Rot. Bonds4

About 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea

1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 92523804) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID92523804
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
SMILESS=C(N/N=C\C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N3S/c24-19(23-21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-8,16-18H,9-14H2,(H2,22,23,24)/b7-4-,21-8-
InChIKeyZNKDQFFAMQEZSJ-REZSQNNYSA-N
XLogP4.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.12
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)-benzylideneamino]thiourea
CID 5387330
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1,3-bis(cinnamylideneamino)urea
CID 2823909
5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
1-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-[(E)-cinnamylideneamino]-3-methylurea
CID 167350066
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea (CID 92523804) is 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea is S=C(N/N=C\C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is ZNKDQFFAMQEZSJ-REZSQNNYSA-N. The full InChI is InChI=1S/C20H25N3S/c24-19(23-21-8-4-7-15-5-2-1-3-6-15)22-20-12-16-9-17(13-20)11-18(10-16)14-20/h1-8,16-18H,9-14H2,(H2,22,23,24)/b7-4-,21-8-.
What are the key properties of 1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea?
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 339.51 g/mol, XLogP of 4.12, 4 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)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 92523804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).