1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea

C11H19N3O2S2 — CID 87957120

IUPAC1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)N[C@@H](CO)Cc1cncs1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)14(17)10(16)13-8(6-15)4-9-5-12-7-18-9/h5,7-8,15,17H,4,6H2,1-3H3,(H,13,16)/t8-/m1/s1
InChIKeyHGXJSCHMDQMFOI-MRVPVSSYSA-N
MW289.43 g/mol
LogP1.70
Rot. Bonds4

About 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea

1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea (PubChem CID 87957120) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea
PubChem CID87957120
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)N[C@@H](CO)Cc1cncs1
InChIInChI=1S/C11H19N3O2S2/c1-11(2,3)14(17)10(16)13-8(6-15)4-9-5-12-7-18-9/h5,7-8,15,17H,4,6H2,1-3H3,(H,13,16)/t8-/m1/s1
InChIKeyHGXJSCHMDQMFOI-MRVPVSSYSA-N
XLogP1.70
TPSA65.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-(1,3-thiazol-5-ylmethylamino)pentan-1-ol
CID 94578982
(2S)-2-(1,3-thiazol-5-ylmethylamino)propan-1-ol
CID 94578466
7-amino-N-[1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166334732
3-(dimethylamino)-3-methyl-1-(1,3-thiazol-5-yl)butan-2-ol
CID 112642589
4-methylsulfanyl-2-(1,3-thiazol-5-ylmethylamino)butan-1-ol
CID 115732846
(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
2-amino-3-(1,3-thiazol-5-yl)propan-1-ol;hydrochloride
CID 22747843
N-[(2R)-1-hydroxybutan-2-yl]-1,3-thiazole-5-carboxamide
CID 103920352
(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
CID 104874293
N-ethyl-4-methyl-1-(1,3-thiazol-5-yl)hexan-2-amine
CID 105030464
3-methoxy-3-methyl-1-(1,3-thiazol-5-yl)butan-2-ol
CID 112642616
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea?
The IUPAC name of 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea (CID 87957120) is 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea.
What is the SMILES notation for 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea?
The canonical SMILES for 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea is CC(C)(C)N(S)C(=O)N[C@@H](CO)Cc1cncs1.
What is the InChIKey of 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea?
The InChIKey is HGXJSCHMDQMFOI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-11(2,3)14(17)10(16)13-8(6-15)4-9-5-12-7-18-9/h5,7-8,15,17H,4,6H2,1-3H3,(H,13,16)/t8-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea?
1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea has a molecular weight of 289.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2R)-1-hydroxy-3-(1,3-thiazol-5-yl)propan-2-yl]-1-sulfanylurea is sourced from PubChem (CID 87957120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).