1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea

C23H23N3O2S — CID 8625762

IUPAC1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23N3O2S/c1-16(2)14-24-23(29)26-25-22(27)19-9-7-17(8-10-19)15-28-21-12-11-18-5-3-4-6-20(18)13-21/h3-13H,1,14-15H2,2H3,(H,25,27)(H2,24,26,29)
InChIKeyZDUSGFNFEURQIT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.10
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea

1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea (PubChem CID 8625762) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea
PubChem CID8625762
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23N3O2S/c1-16(2)14-24-23(29)26-25-22(27)19-9-7-17(8-10-19)15-28-21-12-11-18-5-3-4-6-20(18)13-21/h3-13H,1,14-15H2,2H3,(H,25,27)(H2,24,26,29)
InChIKeyZDUSGFNFEURQIT-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742220
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8766861
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
N-(4-methylpiperazin-1-yl)-4-(naphthalen-2-yloxymethyl)benzamide
CID 19578268
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
4-methyl-N'-(2-naphthalen-2-yloxyacetyl)benzohydrazide
CID 809232
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea (CID 8625762) is 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea is C=C(C)CNC(=S)NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea?
The InChIKey is ZDUSGFNFEURQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16(2)14-24-23(29)26-25-22(27)19-9-7-17(8-10-19)15-28-21-12-11-18-5-3-4-6-20(18)13-21/h3-13H,1,14-15H2,2H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea?
1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea has a molecular weight of 405.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 8625762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).