1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

C11H12N4O3S2 — CID 58681271

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESC[C@@H](CO)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O3S2/c1-6(5-16)12-10(19)14-11-13-8-3-2-7(15(17)18)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,19)/t6-/m0/s1
InChIKeyBUNCCRJSCQBDOF-LURJTMIESA-N
MW312.38 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 58681271) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
PubChem CID58681271
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESC[C@@H](CO)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O3S2/c1-6(5-16)12-10(19)14-11-13-8-3-2-7(15(17)18)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,19)/t6-/m0/s1
InChIKeyBUNCCRJSCQBDOF-LURJTMIESA-N
XLogP1.87
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
CID 75202437
CID 75202437
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681280
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (CID 58681271) is 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is C[C@@H](CO)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is BUNCCRJSCQBDOF-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-6(5-16)12-10(19)14-11-13-8-3-2-7(15(17)18)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,19)/t6-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 312.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 58681271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).