1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea

C17H19ClFN3S — CID 17387781

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCNC(=S)N(Cc1cccnc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFN3S/c1-2-8-21-17(23)22(11-13-5-4-9-20-10-13)12-14-15(18)6-3-7-16(14)19/h3-7,9-10H,2,8,11-12H2,1H3,(H,21,23)
InChIKeyIVAYTXCODFFMGE-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.16
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea

1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17387781) has the molecular formula C17H19ClFN3S and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17387781
Molecular FormulaC17H19ClFN3S
Molecular Weight351.88 g/mol
Exact Mass351.10
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCNC(=S)N(Cc1cccnc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFN3S/c1-2-8-21-17(23)22(11-13-5-4-9-20-10-13)12-14-15(18)6-3-7-16(14)19/h3-7,9-10H,2,8,11-12H2,1H3,(H,21,23)
InChIKeyIVAYTXCODFFMGE-UHFFFAOYSA-N
XLogP4.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3533651
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4089369
3-chloro-N-methyl-2-(propylaminomethyl)-N-(pyridin-3-ylmethyl)aniline
CID 43563633
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
1-(2,6-difluorophenyl)-N-propyl-3-pyridin-3-ylpropan-2-amine
CID 114931955
3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3257613
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17393832

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea (CID 17387781) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea is CCCNC(=S)N(Cc1cccnc1)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IVAYTXCODFFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3S/c1-2-8-21-17(23)22(11-13-5-4-9-20-10-13)12-14-15(18)6-3-7-16(14)19/h3-7,9-10H,2,8,11-12H2,1H3,(H,21,23).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 351.88 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17387781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).