1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea

C19H22N2O2S — CID 92534616

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O2S/c1-14(7-8-15-5-3-2-4-6-15)20-19(24)21-16-9-10-17-18(13-16)23-12-11-22-17/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyZPOOYJNFWQNMHQ-AWEZNQCLSA-N
MW342.46 g/mol
LogP3.77
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (PubChem CID 92534616) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
PubChem CID92534616
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N2O2S/c1-14(7-8-15-5-3-2-4-6-15)20-19(24)21-16-9-10-17-18(13-16)23-12-11-22-17/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyZPOOYJNFWQNMHQ-AWEZNQCLSA-N
XLogP3.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.77
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-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
CID 17376718
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215789
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (CID 92534616) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea is C[C@@H](CCc1ccccc1)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The InChIKey is ZPOOYJNFWQNMHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14(7-8-15-5-3-2-4-6-15)20-19(24)21-16-9-10-17-18(13-16)23-12-11-22-17/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,20,21,24)/t14-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea has a molecular weight of 342.46 g/mol, XLogP of 3.77, 5 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-[(2S)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 92534616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).