1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea

C18H21Cl2N3S — CID 4579690

IUPAC1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3S/c19-15-2-1-11(6-16(15)20)10-21-23-17(24)22-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14H,3-5,7-9H2,(H2,22,23,24)
InChIKeyZNBIOOGTFNFNQR-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.76
Rot. Bonds3

About 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea

1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea (PubChem CID 4579690) has the molecular formula C18H21Cl2N3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
PubChem CID4579690
Molecular FormulaC18H21Cl2N3S
Molecular Weight382.36 g/mol
Exact Mass381.08
IUPAC Name1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3S/c19-15-2-1-11(6-16(15)20)10-21-23-17(24)22-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14H,3-5,7-9H2,(H2,22,23,24)
InChIKeyZNBIOOGTFNFNQR-UHFFFAOYSA-N
XLogP4.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.76
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-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 2823961
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
1-(1-adamantyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5201586
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
1-(1-adamantyl)-3-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 92523804
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea (CID 4579690) is 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea is S=C(NN=Cc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The InChIKey is ZNBIOOGTFNFNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3S/c19-15-2-1-11(6-16(15)20)10-21-23-17(24)22-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14H,3-5,7-9H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea has a molecular weight of 382.36 g/mol, XLogP of 4.76, 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-[(3,4-dichlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 4579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).