1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

C20H24F2N3OS+ — CID 8562880

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H23F2N3OS/c21-19(22)26-18-9-7-17(8-10-18)24-20(27)23-13-15-5-1-2-6-16(15)14-25-11-3-4-12-25/h1-2,5-10,19H,3-4,11-14H2,(H2,23,24,27)/p+1
InChIKeyATHNZTJZCVVYKB-UHFFFAOYSA-O
MW392.50 g/mol
LogP2.95
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8562880) has the molecular formula C20H24F2N3OS+ and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
PubChem CID8562880
Molecular FormulaC20H24F2N3OS+
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H23F2N3OS/c21-19(22)26-18-9-7-17(8-10-18)24-20(27)23-13-15-5-1-2-6-16(15)14-25-11-3-4-12-25/h1-2,5-10,19H,3-4,11-14H2,(H2,23,24,27)/p+1
InChIKeyATHNZTJZCVVYKB-UHFFFAOYSA-O
XLogP2.95
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562833
1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8562925
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215788
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (CID 8562880) is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is FC(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is ATHNZTJZCVVYKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23F2N3OS/c21-19(22)26-18-9-7-17(8-10-18)24-20(27)23-13-15-5-1-2-6-16(15)14-25-11-3-4-12-25/h1-2,5-10,19H,3-4,11-14H2,(H2,23,24,27)/p+1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 392.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).