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'}

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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).