1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea

C18H17F2N3OS — CID 100710031

IUPAC1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
SMILESO=C1CCCN1c1cccc(CNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H17F2N3OS/c19-14-6-2-7-15(20)17(14)22-18(25)21-11-12-4-1-5-13(10-12)23-9-3-8-16(23)24/h1-2,4-7,10H,3,8-9,11H2,(H2,21,22,25)
InChIKeyPPIBWNQKFCDOOS-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.58
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea

1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea (PubChem CID 100710031) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
PubChem CID100710031
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
SMILESO=C1CCCN1c1cccc(CNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H17F2N3OS/c19-14-6-2-7-15(20)17(14)22-18(25)21-11-12-4-1-5-13(10-12)23-9-3-8-16(23)24/h1-2,4-7,10H,3,8-9,11H2,(H2,21,22,25)
InChIKeyPPIBWNQKFCDOOS-UHFFFAOYSA-N
XLogP3.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100709852
1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100710191
N-(2,6-difluorophenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 93174706
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
1-(2-fluorophenyl)sulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 39515806
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 139017347
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea (CID 100710031) is 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea is O=C1CCCN1c1cccc(CNC(=S)Nc2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
The InChIKey is PPIBWNQKFCDOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c19-14-6-2-7-15(20)17(14)22-18(25)21-11-12-4-1-5-13(10-12)23-9-3-8-16(23)24/h1-2,4-7,10H,3,8-9,11H2,(H2,21,22,25).
What are the key properties of 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea?
1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea has a molecular weight of 361.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100710031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).