1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea

C18H20N2O4S — CID 40655610

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N[C@@H](C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O4S/c1-11(12-4-6-16-17(8-12)24-10-23-16)19-18(25)20-14-9-13(21-2)5-7-15(14)22-3/h4-9,11H,10H2,1-3H3,(H2,19,20,25)/t11-/m0/s1
InChIKeySIOQVLSZCZHEBJ-NSHDSACASA-N
MW360.44 g/mol
LogP3.48
Rot. Bonds5

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 40655610) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID40655610
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N[C@@H](C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O4S/c1-11(12-4-6-16-17(8-12)24-10-23-16)19-18(25)20-14-9-13(21-2)5-7-15(14)22-3/h4-9,11H,10H2,1-3H3,(H2,19,20,25)/t11-/m0/s1
InChIKeySIOQVLSZCZHEBJ-NSHDSACASA-N
XLogP3.48
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
CID 3546601
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea (CID 40655610) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)N[C@@H](C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is SIOQVLSZCZHEBJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11(12-4-6-16-17(8-12)24-10-23-16)19-18(25)20-14-9-13(21-2)5-7-15(14)22-3/h4-9,11H,10H2,1-3H3,(H2,19,20,25)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea?
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 360.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 40655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).