1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

C16H21N5O2S — CID 19445679

IUPAC1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
SMILESCn1ncc(NC(=S)NCc2ccco2)c1C(=O)N1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-20-14(15(22)21-7-3-2-4-8-21)13(11-18-20)19-16(24)17-10-12-6-5-9-23-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,17,19,24)
InChIKeyLLSJNYCHQMILPZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.13
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (PubChem CID 19445679) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
PubChem CID19445679
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
SMILESCn1ncc(NC(=S)NCc2ccco2)c1C(=O)N1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-20-14(15(22)21-7-3-2-4-8-21)13(11-18-20)19-16(24)17-10-12-6-5-9-23-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,17,19,24)
InChIKeyLLSJNYCHQMILPZ-UHFFFAOYSA-N
XLogP2.13
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
1-[3-(diethylamino)propyl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445685
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445726
1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
CID 19445675
4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500316
N-(furan-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044221
methyl 4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]benzoate
CID 19398212
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623698
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398223

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (CID 19445679) is 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is Cn1ncc(NC(=S)NCc2ccco2)c1C(=O)N1CCCCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
The InChIKey is LLSJNYCHQMILPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20-14(15(22)21-7-3-2-4-8-21)13(11-18-20)19-16(24)17-10-12-6-5-9-23-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,17,19,24).
What are the key properties of 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?
1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea has a molecular weight of 347.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).