1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea

C23H23N3O3S — CID 9478975

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-20-11-7-17(8-12-20)15-24-23(30)26-25-22(27)19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
InChIKeyVMASJUZVVSTPGC-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.58
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea (PubChem CID 9478975) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
PubChem CID9478975
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-20-11-7-17(8-12-20)15-24-23(30)26-25-22(27)19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
InChIKeyVMASJUZVVSTPGC-UHFFFAOYSA-N
XLogP3.58
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea (CID 9478975) is 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea is COc1ccc(CNC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The InChIKey is VMASJUZVVSTPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-20-11-7-17(8-12-20)15-24-23(30)26-25-22(27)19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea has a molecular weight of 421.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 9478975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).