1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea

C18H21Cl2N3OS — CID 20845630

IUPAC1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)NSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3OS/c19-15-2-1-3-16(20)14(15)10-21-22-17(24)23-25-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H2,22,23,24)/b21-10+
InChIKeyWMHJCMHMJDCYDC-UFFVCSGVSA-N
MW398.36 g/mol
LogP5.24
Rot. Bonds4

About 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea

1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea (PubChem CID 20845630) has the molecular formula C18H21Cl2N3OS and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
PubChem CID20845630
Molecular FormulaC18H21Cl2N3OS
Molecular Weight398.36 g/mol
Exact Mass397.08
IUPAC Name1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)NSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3OS/c19-15-2-1-3-16(20)14(15)10-21-22-17(24)23-25-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H2,22,23,24)/b21-10+
InChIKeyWMHJCMHMJDCYDC-UFFVCSGVSA-N
XLogP5.24
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methylideneamino]adamantane-1-carboxamide
CID 4683119
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420026
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
N-[(2,6-dichlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5038735
1-(3-chlorophenyl)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]urea
CID 110536315
N-[(2,6-dichlorophenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 4055872
2-N,5-N-bis[(Z)-(2,6-dichlorophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 6161327
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5418287
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510580
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea (CID 20845630) is 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea is O=C(N/N=C/c1c(Cl)cccc1Cl)NSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The InChIKey is WMHJCMHMJDCYDC-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H21Cl2N3OS/c19-15-2-1-3-16(20)14(15)10-21-22-17(24)23-25-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,10-13H,4-9H2,(H2,22,23,24)/b21-10+.
What are the key properties of 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea has a molecular weight of 398.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfanyl)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea is sourced from PubChem (CID 20845630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).