1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

C13H16N4O4S2 — CID 58681280

IUPAC1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESCSCC[C@@H](CO)NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O4S2/c1-22-5-4-8(7-18)14-12(19)16-13-15-10-3-2-9(17(20)21)6-11(10)23-13/h2-3,6,8,18H,4-5,7H2,1H3,(H2,14,15,16,19)/t8-/m0/s1
InChIKeyRGJZENWQXCSJEZ-QMMMGPOBSA-N
MW356.43 g/mol
LogP2.44
Rot. Bonds7

About 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 58681280) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID58681280
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Name1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESCSCC[C@@H](CO)NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O4S2/c1-22-5-4-8(7-18)14-12(19)16-13-15-10-3-2-9(17(20)21)6-11(10)23-13/h2-3,6,8,18H,4-5,7H2,1H3,(H2,14,15,16,19)/t8-/m0/s1
InChIKeyRGJZENWQXCSJEZ-QMMMGPOBSA-N
XLogP2.44
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
1-(2-methoxyethyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
CID 47012490
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
CID 159182840

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 58681280) is 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is CSCC[C@@H](CO)NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is RGJZENWQXCSJEZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-22-5-4-8(7-18)14-12(19)16-13-15-10-3-2-9(17(20)21)6-11(10)23-13/h2-3,6,8,18H,4-5,7H2,1H3,(H2,14,15,16,19)/t8-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 356.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 58681280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).