1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea

C18H20N6O2S2 — CID 8654220

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
SMILESCc1c(NC(=S)NNC(=S)NCc2ccco2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H20N6O2S2/c1-12-15(16(25)24(23(12)2)13-7-4-3-5-8-13)20-18(28)22-21-17(27)19-11-14-9-6-10-26-14/h3-10H,11H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyTZKAKKCLNHGCQQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.94
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea (PubChem CID 8654220) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
PubChem CID8654220
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
SMILESCc1c(NC(=S)NNC(=S)NCc2ccco2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H20N6O2S2/c1-12-15(16(25)24(23(12)2)13-7-4-3-5-8-13)20-18(28)22-21-17(27)19-11-14-9-6-10-26-14/h3-10H,11H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyTZKAKKCLNHGCQQ-UHFFFAOYSA-N
XLogP1.94
TPSA88.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 55694215
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
4-[3-[2-(furan-2-ylmethylamino)acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2409185
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 23767033

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea (CID 8654220) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea is Cc1c(NC(=S)NNC(=S)NCc2ccco2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The InChIKey is TZKAKKCLNHGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-12-15(16(25)24(23(12)2)13-7-4-3-5-8-13)20-18(28)22-21-17(27)19-11-14-9-6-10-26-14/h3-10H,11H2,1-2H3,(H2,19,21,27)(H2,20,22,28).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea has a molecular weight of 416.53 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8654220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).