1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C18H17ClN8O3S2 — CID 50779182

IUPAC1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1
InChIInChI=1S/C18H17ClN8O3S2/c1-8-9(19)6-5-7-10(8)20-14(29)22-15-23-24-17(31-15)32-16-21-12-11(25(16)2)13(28)27(4)18(30)26(12)3/h5-7H,1-4H3,(H2,20,22,23,29)
InChIKeyAPOUSZQGPHSBSB-UHFFFAOYSA-N
MW492.97 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50779182) has the molecular formula C18H17ClN8O3S2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID50779182
Molecular FormulaC18H17ClN8O3S2
Molecular Weight492.97 g/mol
Exact Mass492.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1
InChIInChI=1S/C18H17ClN8O3S2/c1-8-9(19)6-5-7-10(8)20-14(29)22-15-23-24-17(31-15)32-16-21-12-11(25(16)2)13(28)27(4)18(30)26(12)3/h5-7H,1-4H3,(H2,20,22,23,29)
InChIKeyAPOUSZQGPHSBSB-UHFFFAOYSA-N
XLogP2.58
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.97
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 50779189
1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 50779244
1-[(4-fluorophenyl)methyl]-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 50779214
1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 50779213
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993456
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236880
1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 676689
6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476684
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 50779182) is 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is Cc1c(Cl)cccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is APOUSZQGPHSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O3S2/c1-8-9(19)6-5-7-10(8)20-14(29)22-15-23-24-17(31-15)32-16-21-12-11(25(16)2)13(28)27(4)18(30)26(12)3/h5-7H,1-4H3,(H2,20,22,23,29).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 492.97 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50779182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).