1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea

C19H14Cl2N6O2S — CID 87971289

IUPAC1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea
SMILESCOc1ccc(-c2nc3nnccc3[nH]2)cc1NC(=O)N(S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H14Cl2N6O2S/c1-29-16-3-2-10(17-23-14-4-5-22-26-18(14)25-17)6-15(16)24-19(28)27(30)13-8-11(20)7-12(21)9-13/h2-9,30H,1H3,(H,24,28)(H,23,25,26)
InChIKeyQRRXAWNYESASCX-UHFFFAOYSA-N
MW461.33 g/mol
LogP5.22
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea

1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea (PubChem CID 87971289) has the molecular formula C19H14Cl2N6O2S and a molecular weight of 461.33 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea
PubChem CID87971289
Molecular FormulaC19H14Cl2N6O2S
Molecular Weight461.33 g/mol
Exact Mass460.03
IUPAC Name1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea
SMILESCOc1ccc(-c2nc3nnccc3[nH]2)cc1NC(=O)N(S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H14Cl2N6O2S/c1-29-16-3-2-10(17-23-14-4-5-22-26-18(14)25-17)6-15(16)24-19(28)27(30)13-8-11(20)7-12(21)9-13/h2-9,30H,1H3,(H,24,28)(H,23,25,26)
InChIKeyQRRXAWNYESASCX-UHFFFAOYSA-N
XLogP5.22
TPSA96.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17093112
4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid
CID 87999746
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 17093159
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 17092966
2-[(5-chloro-2-methoxyphenyl)carbamoyl-sulfanylamino]acetamide
CID 57209393
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
CID 57180934
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 46502807
1-(3,5-dichlorophenyl)-3-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]urea
CID 10226585
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17092952
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17093002

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea (CID 87971289) is 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea is COc1ccc(-c2nc3nnccc3[nH]2)cc1NC(=O)N(S)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea?
The InChIKey is QRRXAWNYESASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O2S/c1-29-16-3-2-10(17-23-14-4-5-22-26-18(14)25-17)6-15(16)24-19(28)27(30)13-8-11(20)7-12(21)9-13/h2-9,30H,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea?
1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea has a molecular weight of 461.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[5-(5H-imidazo[4,5-c]pyridazin-6-yl)-2-methoxyphenyl]-1-sulfanylurea is sourced from PubChem (CID 87971289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).