1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

C20H21N5OS2 — CID 55698921

IUPAC1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C20H21N5OS2/c26-20(22-14-15-6-8-21-18(12-15)25-9-2-7-23-25)24-17-5-1-4-16(13-17)19-27-10-3-11-28-19/h1-2,4-9,12-13,19H,3,10-11,14H2,(H2,22,24,26)
InChIKeyPSQVTKQNXWIRHW-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.46
Rot. Bonds5

About 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea

1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (PubChem CID 55698921) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
PubChem CID55698921
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C20H21N5OS2/c26-20(22-14-15-6-8-21-18(12-15)25-9-2-7-23-25)24-17-5-1-4-16(13-17)19-27-10-3-11-28-19/h1-2,4-9,12-13,19H,3,10-11,14H2,(H2,22,24,26)
InChIKeyPSQVTKQNXWIRHW-UHFFFAOYSA-N
XLogP4.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55696253
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 86856255
1-(4-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886002
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168892581
1-(2-phenylcyclopropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168955827
N-[3-(1,3-dithian-2-yl)phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 26129053
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 55743443
1-(2-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886018
1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 168892575
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 51115206
1-[(2-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 35651512

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea (CID 55698921) is 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is PSQVTKQNXWIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c26-20(22-14-15-6-8-21-18(12-15)25-9-2-7-23-25)24-17-5-1-4-16(13-17)19-27-10-3-11-28-19/h1-2,4-9,12-13,19H,3,10-11,14H2,(H2,22,24,26).
What are the key properties of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea?
1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 411.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 55698921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).