1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea

C19H19N5O2S — CID 2224766

IUPAC1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13(14-7-3-2-4-8-14)21-19(27)23-22-17(25)12-24-18(26)16-10-6-5-9-15(16)11-20-24/h2-11,13H,12H2,1H3,(H,22,25)(H2,21,23,27)/t13-/m1/s1
InChIKeyRSZBUWNPPLJBRX-CYBMUJFWSA-N
MW381.46 g/mol
LogP1.65
Rot. Bonds4

About 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea

1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 2224766) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID2224766
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-13(14-7-3-2-4-8-14)21-19(27)23-22-17(25)12-24-18(26)16-10-6-5-9-15(16)11-20-24/h2-11,13H,12H2,1H3,(H,22,25)(H2,21,23,27)/t13-/m1/s1
InChIKeyRSZBUWNPPLJBRX-CYBMUJFWSA-N
XLogP1.65
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.65
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'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 52606481
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
2-(1-oxophthalazin-2-yl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 134048724
3-methyl-2-[[2-(1-oxophthalazin-2-yl)acetyl]amino]pentanoic acid
CID 53368322
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369275
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 93242311
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiourea
CID 11895228
2-(1-oxophthalazin-2-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 46569616
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 2701052
1-[(2-methoxyacetyl)amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2207675
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (CID 2224766) is 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)NNC(=O)Cn1ncc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is RSZBUWNPPLJBRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13(14-7-3-2-4-8-14)21-19(27)23-22-17(25)12-24-18(26)16-10-6-5-9-15(16)11-20-24/h2-11,13H,12H2,1H3,(H,22,25)(H2,21,23,27)/t13-/m1/s1.
What are the key properties of 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 381.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-oxophthalazin-2-yl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 2224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).