1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea

C18H18F2N2O4S — CID 129381526

IUPAC1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)N[C@@H]1CCCc2sccc21
InChIInChI=1S/C18H18F2N2O4S/c19-17(20)26-13-7-15-14(24-9-25-15)6-10(13)8-21-18(23)22-12-2-1-3-16-11(12)4-5-27-16/h4-7,12,17H,1-3,8-9H2,(H2,21,22,23)/t12-/m1/s1
InChIKeyHIGOEKGZXFCERT-GFCCVEGCSA-N
MW396.42 g/mol
LogP3.95
Rot. Bonds5

About 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea

1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea (PubChem CID 129381526) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
PubChem CID129381526
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)N[C@@H]1CCCc2sccc21
InChIInChI=1S/C18H18F2N2O4S/c19-17(20)26-13-7-15-14(24-9-25-15)6-10(13)8-21-18(23)22-12-2-1-3-16-11(12)4-5-27-16/h4-7,12,17H,1-3,8-9H2,(H2,21,22,23)/t12-/m1/s1
InChIKeyHIGOEKGZXFCERT-GFCCVEGCSA-N
XLogP3.95
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(1,3-Benzodioxol-5-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 51077206
1-(2-Chlorothiophen-3-yl)-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]urea
CID 126790415
N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-thienylmethyl)piperidin-4-amine
CID 131903197
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea
CID 171359386
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 40026748
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 40026749
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 40026750
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 40026751
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-[(4-fluorophenyl)-thiophen-2-ylmethyl]urea
CID 42952755
1-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 109668717
2-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine
CID 109668863
2-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109668883

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The IUPAC name of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea (CID 129381526) is 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The canonical SMILES for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea is O=C(NCc1cc2c(cc1OC(F)F)OCO2)N[C@@H]1CCCc2sccc21.
What is the InChIKey of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
The InChIKey is HIGOEKGZXFCERT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c19-17(20)26-13-7-15-14(24-9-25-15)6-10(13)8-21-18(23)22-12-2-1-3-16-11(12)4-5-27-16/h4-7,12,17H,1-3,8-9H2,(H2,21,22,23)/t12-/m1/s1.
What are the key properties of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea?
1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea has a molecular weight of 396.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]urea is sourced from PubChem (CID 129381526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).