1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea

C23H23N3O2S — CID 40631596

IUPAC1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-28-20-15-13-19(14-16-20)24-23(29)26-25-22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,2H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeySDSSZCSAASAFFN-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.24
Rot. Bonds6

About 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea

1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea (PubChem CID 40631596) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
PubChem CID40631596
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-28-20-15-13-19(14-16-20)24-23(29)26-25-22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,2H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeySDSSZCSAASAFFN-UHFFFAOYSA-N
XLogP4.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate
CID 3878777
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1-[(1R)-1,2-diphenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 6958648
N-(4-ethoxyphenyl)-3,3-diphenylpropanamide
CID 836173
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
N-(4-ethoxyphenyl)-2-phenylpentanamide
CID 112760775
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea (CID 40631596) is 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is SDSSZCSAASAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-2-28-20-15-13-19(14-16-20)24-23(29)26-25-22(27)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,2H2,1H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea?
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 405.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 40631596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).