1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea

C23H22N4O4S — CID 3770997

IUPAC1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O4S/c1-31-21-14-18(27(29)30)12-13-20(21)24-23(32)26-25-22(28)15-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19H,15H2,1H3,(H,25,28)(H2,24,26,32)
InChIKeyLMJYBGQAUKHJOX-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.14
Rot. Bonds7

About 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea

1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea (PubChem CID 3770997) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
PubChem CID3770997
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O4S/c1-31-21-14-18(27(29)30)12-13-20(21)24-23(32)26-25-22(28)15-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19H,15H2,1H3,(H,25,28)(H2,24,26,32)
InChIKeyLMJYBGQAUKHJOX-UHFFFAOYSA-N
XLogP4.14
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.14
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-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 40655251
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
CID 52527061
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
(3S)-3-(4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 1305011
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645964
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea?
The IUPAC name of 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea (CID 3770997) is 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea?
The canonical SMILES for 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea?
The InChIKey is LMJYBGQAUKHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-31-21-14-18(27(29)30)12-13-20(21)24-23(32)26-25-22(28)15-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,19H,15H2,1H3,(H,25,28)(H2,24,26,32).
What are the key properties of 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea?
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea has a molecular weight of 450.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea is sourced from PubChem (CID 3770997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).