1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea

C17H20FN3S — CID 100742521

IUPAC1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C17H20FN3S/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22)
InChIKeyCHIRPXGHCMOZKL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.64
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea

1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea (PubChem CID 100742521) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
PubChem CID100742521
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C17H20FN3S/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22)
InChIKeyCHIRPXGHCMOZKL-UHFFFAOYSA-N
XLogP3.64
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.64
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-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 5197733
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60548052
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
3-(carbamoylamino)-N-[3-(N-methylanilino)propyl]benzamide
CID 37315817

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea (CID 100742521) is 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea is CN(CCCNC(=S)Nc1cccc(F)c1)c1ccccc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The InChIKey is CHIRPXGHCMOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea?
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea has a molecular weight of 317.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea is sourced from PubChem (CID 100742521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).