1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea

C21H17N5OS — CID 10068802

IUPAC1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIInChI=1S/C21H17N5OS/c27-21(25-18-8-11-28-14-18)26-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-17-4-2-1-3-5-17/h1-14H,(H,22,24)(H2,23,25,26,27)
InChIKeyFPXAASMQADTJNA-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.59
Rot. Bonds5

About 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea

1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea (PubChem CID 10068802) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea
PubChem CID10068802
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIInChI=1S/C21H17N5OS/c27-21(25-18-8-11-28-14-18)26-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-17-4-2-1-3-5-17/h1-14H,(H,22,24)(H2,23,25,26,27)
InChIKeyFPXAASMQADTJNA-UHFFFAOYSA-N
XLogP5.59
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-fluorophenyl)urea
CID 67062221
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 67062321
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
CID 67062216
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[(4-methylphenyl)methyl]urea
CID 67062397
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-[1-(4-bromophenyl)ethyl]urea
CID 10074216
N-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-4-methoxybenzamide
CID 10475851
3-(thiophen-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 113447923
N-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-2-methylsulfanylpyridine-3-carboxamide
CID 10409496
1-[4-(hydroxymethyl)-2-pyridinyl]-3-phenylurea
CID 82343536
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide
CID 118607305
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
CID 82833189
1-(5-methyl-2-phenylpyrazol-3-yl)-3-thiophen-3-ylurea
CID 150914586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea (CID 10068802) is 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1.
What is the InChIKey of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea?
The InChIKey is FPXAASMQADTJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-21(25-18-8-11-28-14-18)26-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-17-4-2-1-3-5-17/h1-14H,(H,22,24)(H2,23,25,26,27).
What are the key properties of 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea?
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea has a molecular weight of 387.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 10068802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).