1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea

C24H21N3OS — CID 91630384

IUPAC1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-c2cccs2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(26-17-18-13-14-25-21(16-18)22-12-7-15-29-22)27-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-16,23H,17H2,(H2,26,27,28)
InChIKeyMHRNAWVKGLTGMT-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.40
Rot. Bonds6

About 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea

1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea (PubChem CID 91630384) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea
PubChem CID91630384
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(-c2cccs2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(26-17-18-13-14-25-21(16-18)22-12-7-15-29-22)27-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-16,23H,17H2,(H2,26,27,28)
InChIKeyMHRNAWVKGLTGMT-UHFFFAOYSA-N
XLogP5.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]acetamide
CID 91630326
1-benzhydryl-3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]urea
CID 122245913
N-[(2-thiophen-2-yl-4-pyridinyl)methyl]furan-2-carboxamide
CID 91630312
4-oxo-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]chromene-2-carboxamide
CID 91630333
N-[(2-thiophen-2-yl-4-pyridinyl)methyl]naphthalene-1-sulfonamide
CID 91817222
1-[(S)-phenyl(pyridin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
CID 95318328
N-[(4-ethylphenyl)methyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119711
2-[4-(4-fluorophenyl)pyrazol-1-yl]-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]acetamide
CID 91630348
6-bromo-2-methyl-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]indazole-3-carboxamide
CID 91630343
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 124759800
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-benzhydrylacetamide
CID 16676541

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea (CID 91630384) is 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(-c2cccs2)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea?
The InChIKey is MHRNAWVKGLTGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-24(26-17-18-13-14-25-21(16-18)22-12-7-15-29-22)27-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-16,23H,17H2,(H2,26,27,28).
What are the key properties of 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea?
1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea has a molecular weight of 399.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2-thiophen-2-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 91630384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).