4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide

C24H24ClFN4OS — CID 123942002

IUPAC4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cc2ccc(NC(=S)Nc3ccc(Cl)c(C(C)(C)F)c3)cc2)ccn1
InChIInChI=1S/C24H24ClFN4OS/c1-24(2,26)19-14-18(8-9-20(19)25)30-23(32)29-17-6-4-15(5-7-17)12-16-10-11-28-21(13-16)22(31)27-3/h4-11,13-14H,12H2,1-3H3,(H,27,31)(H2,29,30,32)
InChIKeyCEFXTWQVPBGEKN-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.70
Rot. Bonds6

About 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide

4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 123942002) has the molecular formula C24H24ClFN4OS and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID123942002
Molecular FormulaC24H24ClFN4OS
Molecular Weight471.00 g/mol
Exact Mass470.13
IUPAC Name4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cc2ccc(NC(=S)Nc3ccc(Cl)c(C(C)(C)F)c3)cc2)ccn1
InChIInChI=1S/C24H24ClFN4OS/c1-24(2,26)19-14-18(8-9-20(19)25)30-23(32)29-17-6-4-15(5-7-17)12-16-10-11-28-21(13-16)22(31)27-3/h4-11,13-14H,12H2,1-3H3,(H,27,31)(H2,29,30,32)
InChIKeyCEFXTWQVPBGEKN-UHFFFAOYSA-N
XLogP5.70
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
4-[(4-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 66612711
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 159662523

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide (CID 123942002) is 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Cc2ccc(NC(=S)Nc3ccc(Cl)c(C(C)(C)F)c3)cc2)ccn1.
What is the InChIKey of 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CEFXTWQVPBGEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4OS/c1-24(2,26)19-14-18(8-9-20(19)25)30-23(32)29-17-6-4-15(5-7-17)12-16-10-11-28-21(13-16)22(31)27-3/h4-11,13-14H,12H2,1-3H3,(H,27,31)(H2,29,30,32).
What are the key properties of 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide?
4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]carbamothioylamino]phenyl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123942002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).