1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea

C9H14N6OS2 — CID 154659697

IUPAC1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=S)NN)CC2
InChIInChI=1S/C9H14N6OS2/c1-11-7(16)13-8-12-5-2-3-15(9(17)14-10)4-6(5)18-8/h2-4,10H2,1H3,(H,14,17)(H2,11,12,13,16)
InChIKeyNMPUQPCRCCUCDF-UHFFFAOYSA-N
MW286.39 g/mol
LogP0.00
Rot. Bonds1

About 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea

1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea (PubChem CID 154659697) has the molecular formula C9H14N6OS2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
PubChem CID154659697
Molecular FormulaC9H14N6OS2
Molecular Weight286.39 g/mol
Exact Mass286.07
IUPAC Name1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=S)NN)CC2
InChIInChI=1S/C9H14N6OS2/c1-11-7(16)13-8-12-5-2-3-15(9(17)14-10)4-6(5)18-8/h2-4,10H2,1H3,(H,14,17)(H2,11,12,13,16)
InChIKeyNMPUQPCRCCUCDF-UHFFFAOYSA-N
XLogP0.00
TPSA95.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea
CID 88932094
1-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
CID 154659800
1-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclopentylurea
CID 90529287
1-[2-(1-aminoethenylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 134372370
N-(4-methylphenyl)-2-(propan-2-ylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90530121
1-methyl-3-[5-(6-methylsulfanylpyrazin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 88932103
2-(propan-2-ylcarbamoylamino)-N-prop-2-enyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90530154
N-(5-propanoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclobutanecarboxamide
CID 90531074
2-acetamido-N-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90480656
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-oxo-2-thiomorpholin-4-ylacetamide
CID 100741040
2-tert-butyl-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 135213413

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The IUPAC name of 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea (CID 154659697) is 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The canonical SMILES for 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea is CNC(=O)Nc1nc2c(s1)CN(C(=S)NN)CC2.
What is the InChIKey of 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
The InChIKey is NMPUQPCRCCUCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS2/c1-11-7(16)13-8-12-5-2-3-15(9(17)14-10)4-6(5)18-8/h2-4,10H2,1H3,(H,14,17)(H2,11,12,13,16).
What are the key properties of 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea?
1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea has a molecular weight of 286.39 g/mol, XLogP of 0.00, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea is sourced from PubChem (CID 154659697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).