1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea

C12H14F2N2O3S — CID 115573724

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2N2O3S/c1-17-6-2-5-15-11(20)16-8-3-4-9-10(7-8)19-12(13,14)18-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16,20)
InChIKeyMRCNVBYDRCZGSV-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.33
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 115573724) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
PubChem CID115573724
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2N2O3S/c1-17-6-2-5-15-11(20)16-8-3-4-9-10(7-8)19-12(13,14)18-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16,20)
InChIKeyMRCNVBYDRCZGSV-UHFFFAOYSA-N
XLogP2.33
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317
1-(3,5-difluorophenyl)-3-(3-methoxypropyl)thiourea
CID 17272351
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
CID 14457255
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72843604
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
CID 43076575
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea (CID 115573724) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is MRCNVBYDRCZGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-17-6-2-5-15-11(20)16-8-3-4-9-10(7-8)19-12(13,14)18-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16,20).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 304.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 115573724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).