3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide

C13H14F2N4S — CID 81286265

IUPAC3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cn1ccnc1)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H14F2N4S/c1-8(6-19-3-2-17-7-19)18-12-10(14)4-9(13(16)20)5-11(12)15/h2-5,7-8,18H,6H2,1H3,(H2,16,20)
InChIKeyDJCLNYCSUFCIQN-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.30
Rot. Bonds5

About 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 81286265) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID81286265
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cn1ccnc1)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H14F2N4S/c1-8(6-19-3-2-17-7-19)18-12-10(14)4-9(13(16)20)5-11(12)15/h2-5,7-8,18H,6H2,1H3,(H2,16,20)
InChIKeyDJCLNYCSUFCIQN-UHFFFAOYSA-N
XLogP2.30
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 63185406
2,3,4,5,6-pentafluoro-N-(1-imidazol-1-ylpropan-2-yl)aniline
CID 61482768
4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 63092980
2-(4-carbamothioylphenyl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63591412
5-amino-3-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide
CID 107195013
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
5-chloro-3-fluoro-N-(1-imidazol-1-ylpropan-2-yl)pyridin-2-amine
CID 79727326
5-amino-2-(1-imidazol-1-ylpropan-2-ylamino)pyridine-3-carboxamide
CID 61479644
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide (CID 81286265) is 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide is CC(Cn1ccnc1)Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is DJCLNYCSUFCIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c1-8(6-19-3-2-17-7-19)18-12-10(14)4-9(13(16)20)5-11(12)15/h2-5,7-8,18H,6H2,1H3,(H2,16,20).
What are the key properties of 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 296.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81286265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).