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

C13H21N4O2PS — CID 88932094

IUPAC1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=O)PC(C)(C)C)CC2
InChIInChI=1S/C13H21N4O2PS/c1-13(2,3)20-12(19)17-6-5-8-9(7-17)21-11(15-8)16-10(18)14-4/h20H,5-7H2,1-4H3,(H2,14,15,16,18)
InChIKeyVIVICQRKBVWGKO-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.85
Rot. Bonds2

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

1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea (PubChem CID 88932094) has the molecular formula C13H21N4O2PS and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea
PubChem CID88932094
Molecular FormulaC13H21N4O2PS
Molecular Weight328.38 g/mol
Exact Mass328.11
IUPAC Name1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea
SMILESCNC(=O)Nc1nc2c(s1)CN(C(=O)PC(C)(C)C)CC2
InChIInChI=1S/C13H21N4O2PS/c1-13(2,3)20-12(19)17-6-5-8-9(7-17)21-11(15-8)16-10(18)14-4/h20H,5-7H2,1-4H3,(H2,14,15,16,18)
InChIKeyVIVICQRKBVWGKO-UHFFFAOYSA-N
XLogP2.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(aminocarbamothioyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
CID 154659697
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
2-tert-butyl-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 135213413
1-[5-(6-imidazol-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-methylurea
CID 58441028
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-amino-2-methyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 110460913
1-tert-butyl-3-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 90532572
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
1-[2-(1-aminoethenylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 134372370
methyl N-[5-[(4-tert-butylphenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529140
N-(4-methylphenyl)-2-(propan-2-ylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90530121

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea?
The IUPAC name of 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea (CID 88932094) is 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea.
What is the SMILES notation for 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea?
The canonical SMILES for 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea is CNC(=O)Nc1nc2c(s1)CN(C(=O)PC(C)(C)C)CC2.
What is the InChIKey of 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea?
The InChIKey is VIVICQRKBVWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O2PS/c1-13(2,3)20-12(19)17-6-5-8-9(7-17)21-11(15-8)16-10(18)14-4/h20H,5-7H2,1-4H3,(H2,14,15,16,18).
What are the key properties of 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea?
1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea has a molecular weight of 328.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylphosphanylcarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methylurea is sourced from PubChem (CID 88932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).