1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea

C23H22N2O2S — CID 133215789

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc(C(NC(=S)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-7-9-18(10-8-16)22(17-5-3-2-4-6-17)25-23(28)24-19-11-12-20-21(15-19)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H2,24,25,28)
InChIKeyNKEXSYQBIGOLJP-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.84
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133215789) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
PubChem CID133215789
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc(C(NC(=S)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-7-9-18(10-8-16)22(17-5-3-2-4-6-17)25-23(28)24-19-11-12-20-21(15-19)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H2,24,25,28)
InChIKeyNKEXSYQBIGOLJP-UHFFFAOYSA-N
XLogP4.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea (CID 133215789) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea is Cc1ccc(C(NC(=S)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is NKEXSYQBIGOLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-16-7-9-18(10-8-16)22(17-5-3-2-4-6-17)25-23(28)24-19-11-12-20-21(15-19)27-14-13-26-20/h2-12,15,22H,13-14H2,1H3,(H2,24,25,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 390.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133215789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).