1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea

C17H19F2N3S — CID 92511958

IUPAC1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C17H19F2N3S/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(18)12-15(16)19/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23)
InChIKeyNCMHWXJGTYCPLF-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.78
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea

1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea (PubChem CID 92511958) has the molecular formula C17H19F2N3S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
PubChem CID92511958
Molecular FormulaC17H19F2N3S
Molecular Weight335.42 g/mol
Exact Mass335.13
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C17H19F2N3S/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(18)12-15(16)19/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23)
InChIKeyNCMHWXJGTYCPLF-UHFFFAOYSA-N
XLogP3.78
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 5197733
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2730114
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18278054
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 51938382

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea (CID 92511958) is 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea is CN(CCCNC(=S)Nc1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The InChIKey is NCMHWXJGTYCPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3S/c1-22(14-6-3-2-4-7-14)11-5-10-20-17(23)21-16-9-8-13(18)12-15(16)19/h2-4,6-9,12H,5,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea has a molecular weight of 335.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea is sourced from PubChem (CID 92511958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).