1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea

C11H15N3O3S — CID 8624708

IUPAC1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-2-8(7-15)12-11(18)13-9-3-5-10(6-4-9)14(16)17/h3-6,8,15H,2,7H2,1H3,(H2,12,13,18)/t8-/m1/s1
InChIKeyDLLOTJSICYTKCY-MRVPVSSYSA-N
MW269.33 g/mol
LogP1.65
Rot. Bonds5

About 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea

1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 8624708) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
PubChem CID8624708
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-2-8(7-15)12-11(18)13-9-3-5-10(6-4-9)14(16)17/h3-6,8,15H,2,7H2,1H3,(H2,12,13,18)/t8-/m1/s1
InChIKeyDLLOTJSICYTKCY-MRVPVSSYSA-N
XLogP1.65
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide
CID 41452846
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea (CID 8624708) is 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea is CC[C@H](CO)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is DLLOTJSICYTKCY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-2-8(7-15)12-11(18)13-9-3-5-10(6-4-9)14(16)17/h3-6,8,15H,2,7H2,1H3,(H2,12,13,18)/t8-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea?
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 269.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8624708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).