1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea

C9H16N4O2S2 — CID 171985120

IUPAC1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCCCS(=O)Cc1nsc(N(C)C(=O)NC)n1
InChIInChI=1S/C9H16N4O2S2/c1-4-5-17(15)6-7-11-9(16-12-7)13(3)8(14)10-2/h4-6H2,1-3H3,(H,10,14)
InChIKeyMBXPWOPVADCQEW-UHFFFAOYSA-N
MW276.39 g/mol
LogP0.97
Rot. Bonds5

About 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea

1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea (PubChem CID 171985120) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea
PubChem CID171985120
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCCCS(=O)Cc1nsc(N(C)C(=O)NC)n1
InChIInChI=1S/C9H16N4O2S2/c1-4-5-17(15)6-7-11-9(16-12-7)13(3)8(14)10-2/h4-6H2,1-3H3,(H,10,14)
InChIKeyMBXPWOPVADCQEW-UHFFFAOYSA-N
XLogP0.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-Carbamoyl-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537941
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
CID 20537944
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
CID 57150097
[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea
CID 173434764

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea (CID 171985120) is 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea is CCCS(=O)Cc1nsc(N(C)C(=O)NC)n1.
What is the InChIKey of 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is MBXPWOPVADCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-4-5-17(15)6-7-11-9(16-12-7)13(3)8(14)10-2/h4-6H2,1-3H3,(H,10,14).
What are the key properties of 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea?
1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 276.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[3-(propylsulfinylmethyl)-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 171985120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).