1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea

C18H22Cl2N2S — CID 5111367

IUPAC1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2S/c19-14-1-2-16(15(20)6-14)22-17(23)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,23)
InChIKeyLQVKAXPJKGLDNZ-UHFFFAOYSA-N
MW369.36 g/mol
LogP5.50
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea

1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 5111367) has the molecular formula C18H22Cl2N2S and a molecular weight of 369.36 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea
PubChem CID5111367
Molecular FormulaC18H22Cl2N2S
Molecular Weight369.36 g/mol
Exact Mass368.09
IUPAC Name1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2S/c19-14-1-2-16(15(20)6-14)22-17(23)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,23)
InChIKeyLQVKAXPJKGLDNZ-UHFFFAOYSA-N
XLogP5.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea (CID 5111367) is 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea is S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is LQVKAXPJKGLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2S/c19-14-1-2-16(15(20)6-14)22-17(23)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea?
1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 369.36 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 5111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).