1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

C23H36N6OS2 — CID 155400712

IUPAC1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NSN(c2cnn(C3CC3)c2)C2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H36N6OS2/c1-15(2)21-11-20(22(31-21)16(3)4)25-23(30)26-32-29(18-7-6-10-27(5)13-18)19-12-24-28(14-19)17-8-9-17/h11-12,14-18H,6-10,13H2,1-5H3,(H2,25,26,30)
InChIKeyRJVMMFXYFSKKSE-UHFFFAOYSA-N
MW476.72 g/mol
LogP5.81
Rot. Bonds8

About 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (PubChem CID 155400712) has the molecular formula C23H36N6OS2 and a molecular weight of 476.72 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
PubChem CID155400712
Molecular FormulaC23H36N6OS2
Molecular Weight476.72 g/mol
Exact Mass476.24
IUPAC Name1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NSN(c2cnn(C3CC3)c2)C2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H36N6OS2/c1-15(2)21-11-20(22(31-21)16(3)4)25-23(30)26-32-29(18-7-6-10-27(5)13-18)19-12-24-28(14-19)17-8-9-17/h11-12,14-18H,6-10,13H2,1-5H3,(H2,25,26,30)
InChIKeyRJVMMFXYFSKKSE-UHFFFAOYSA-N
XLogP5.81
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737639
1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737703
tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
CID 155400863
1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155400875
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155388875
1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
CID 155400722
1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 175712985
1-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
CID 155389463
1-[2,5-di(propan-2-yl)thiophen-3-yl]-3-[(2-hydroxy-2-methylpropyl)-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155400788
1-(2-ethyl-5-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-[[2-methyl-4-[[(3S)-1-methylpiperidin-3-yl]-[(2-methyl-5-propan-2-ylthiophen-3-yl)carbamoylsulfamoyl]amino]pyrazol-2-ium-1-yl]methyl]piperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155737716
1-methyl-3-[(1-methylpyrazol-4-yl)-sulfinatoamino]piperidine
CID 155396534
2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
CID 155396509

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The IUPAC name of 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (CID 155400712) is 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.
What is the SMILES notation for 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The canonical SMILES for 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is CC(C)c1cc(NC(=O)NSN(c2cnn(C3CC3)c2)C2CCCN(C)C2)c(C(C)C)s1.
What is the InChIKey of 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The InChIKey is RJVMMFXYFSKKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6OS2/c1-15(2)21-11-20(22(31-21)16(3)4)25-23(30)26-32-29(18-7-6-10-27(5)13-18)19-12-24-28(14-19)17-8-9-17/h11-12,14-18H,6-10,13H2,1-5H3,(H2,25,26,30).
What are the key properties of 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea has a molecular weight of 476.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is sourced from PubChem (CID 155400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).