1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea

C13H18N4O4S — CID 9478840

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O4S/c1-9(8-21-2)14-13(22)16-15-12(18)7-10-3-5-11(6-4-10)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H2,14,16,22)/t9-/m1/s1
InChIKeyASDVOPIRWZGFGH-SECBINFHSA-N
MW326.38 g/mol
LogP0.67
Rot. Bonds6

About 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea

1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea (PubChem CID 9478840) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
PubChem CID9478840
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O4S/c1-9(8-21-2)14-13(22)16-15-12(18)7-10-3-5-11(6-4-10)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H2,14,16,22)/t9-/m1/s1
InChIKeyASDVOPIRWZGFGH-SECBINFHSA-N
XLogP0.67
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478236
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
CID 103877226
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9478105
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9176171
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477702
N-[(2R)-1-methoxypropan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180214
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea (CID 9478840) is 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea is COC[C@@H](C)NC(=S)NNC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The InChIKey is ASDVOPIRWZGFGH-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-9(8-21-2)14-13(22)16-15-12(18)7-10-3-5-11(6-4-10)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H2,14,16,22)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea has a molecular weight of 326.38 g/mol, XLogP of 0.67, 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-[[2-(4-nitrophenyl)acetyl]amino]thiourea is sourced from PubChem (CID 9478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).