3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide

C21H19N5OS2 — CID 177419417

IUPAC3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(NC(=S)Nc3ccccc3)cc2)CC1c1ccco1
InChIInChI=1S/C21H19N5OS2/c22-20(28)26-18(19-7-4-12-27-19)13-17(25-26)14-8-10-16(11-9-14)24-21(29)23-15-5-2-1-3-6-15/h1-12,18H,13H2,(H2,22,28)(H2,23,24,29)
InChIKeyVEOXSAFOGFNTGY-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.48
Rot. Bonds4

About 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide

3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 177419417) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
PubChem CID177419417
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(NC(=S)Nc3ccccc3)cc2)CC1c1ccco1
InChIInChI=1S/C21H19N5OS2/c22-20(28)26-18(19-7-4-12-27-19)13-17(25-26)14-8-10-16(11-9-14)24-21(29)23-15-5-2-1-3-6-15/h1-12,18H,13H2,(H2,22,28)(H2,23,24,29)
InChIKeyVEOXSAFOGFNTGY-UHFFFAOYSA-N
XLogP4.48
TPSA78.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 30886614
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638
N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 1244835
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
N-[4-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819624

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide (CID 177419417) is 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(NC(=S)Nc3ccccc3)cc2)CC1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is VEOXSAFOGFNTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c22-20(28)26-18(19-7-4-12-27-19)13-17(25-26)14-8-10-16(11-9-14)24-21(29)23-15-5-2-1-3-6-15/h1-12,18H,13H2,(H2,22,28)(H2,23,24,29).
What are the key properties of 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 421.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 177419417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).