1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

C18H27ClN6OS2 — CID 155737639

IUPAC1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCC(C)c1sc(Cl)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C18H27ClN6OS2/c1-12(2)17-15(8-16(19)27-17)21-18(26)22-28-25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26)
InChIKeyPWUMKMBWCYZBNZ-UHFFFAOYSA-N
MW443.04 g/mol
LogP4.54
Rot. Bonds6

About 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea

1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (PubChem CID 155737639) has the molecular formula C18H27ClN6OS2 and a molecular weight of 443.04 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
PubChem CID155737639
Molecular FormulaC18H27ClN6OS2
Molecular Weight443.04 g/mol
Exact Mass442.14
IUPAC Name1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
SMILESCC(C)c1sc(Cl)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1
InChIInChI=1S/C18H27ClN6OS2/c1-12(2)17-15(8-16(19)27-17)21-18(26)22-28-25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26)
InChIKeyPWUMKMBWCYZBNZ-UHFFFAOYSA-N
XLogP4.54
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.04
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
CID 155400712
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[[(3S)-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155388875
1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737703
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-[(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-(5-methyl-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpyrazol-4-yl)-[(3S)-1-methylpyrrolidin-3-yl]sulfamoyl]urea
CID 155389463
tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
CID 155400863
2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
CID 155396509
1-methyl-3-[(1-methylpyrazol-4-yl)-sulfinatoamino]piperidine
CID 155396534
sodium (3-chloro-5-propan-2-ylphenyl)carbamoyl-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]azanide
CID 158189065
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
N-(1-methylpiperidin-3-yl)-N-(1-methylpyrazol-4-yl)thiohydroxylamine
CID 155737799

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The IUPAC name of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea (CID 155737639) is 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea.
What is the SMILES notation for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The canonical SMILES for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is CC(C)c1sc(Cl)cc1NC(=O)NSN(c1cnn(C)c1)C1CCCN(C)C1.
What is the InChIKey of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
The InChIKey is PWUMKMBWCYZBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6OS2/c1-12(2)17-15(8-16(19)27-17)21-18(26)22-28-25(14-9-20-24(4)11-14)13-6-5-7-23(3)10-13/h8-9,11-13H,5-7,10H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea?
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea has a molecular weight of 443.04 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea is sourced from PubChem (CID 155737639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).