1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea

C16H22N4O3S2 — CID 9367810

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H22N4O3S2/c1-11(9-23-2)17-16(24)19-18-14(21)7-8-20-12-5-3-4-6-13(12)25-10-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,24)/t11-/m1/s1
InChIKeyRUPAXSPLMWPKRC-LLVKDONJSA-N
MW382.51 g/mol
LogP1.05
Rot. Bonds6

About 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea

1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea (PubChem CID 9367810) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
PubChem CID9367810
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H22N4O3S2/c1-11(9-23-2)17-16(24)19-18-14(21)7-8-20-12-5-3-4-6-13(12)25-10-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,24)/t11-/m1/s1
InChIKeyRUPAXSPLMWPKRC-LLVKDONJSA-N
XLogP1.05
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]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

4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46479053
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9263905
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9427016

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea (CID 9367810) is 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea?
The InChIKey is RUPAXSPLMWPKRC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-11(9-23-2)17-16(24)19-18-14(21)7-8-20-12-5-3-4-6-13(12)25-10-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,24)/t11-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea?
1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea has a molecular weight of 382.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea is sourced from PubChem (CID 9367810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).