1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea

C13H14N4O2S — CID 91073286

IUPAC1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea
SMILESC=S(=O)(NC(=O)Nc1cccnc1)c1ccc(N)cc1
InChIInChI=1S/C13H14N4O2S/c1-20(19,12-6-4-10(14)5-7-12)17-13(18)16-11-3-2-8-15-9-11/h2-9H,1,14H2,(H2,16,17,18,19)
InChIKeyVSDBEJWMWWYZNP-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.48
Rot. Bonds3

About 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea

1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea (PubChem CID 91073286) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea
PubChem CID91073286
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea
SMILESC=S(=O)(NC(=O)Nc1cccnc1)c1ccc(N)cc1
InChIInChI=1S/C13H14N4O2S/c1-20(19,12-6-4-10(14)5-7-12)17-13(18)16-11-3-2-8-15-9-11/h2-9H,1,14H2,(H2,16,17,18,19)
InChIKeyVSDBEJWMWWYZNP-UHFFFAOYSA-N
XLogP1.48
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
CID 91149962
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid
CID 45156234
1-(dimethylamino)-3-pyridin-3-ylurea
CID 123360253
1-anilino-3-pyridin-3-ylurea
CID 47127655
boric acid;pyridin-3-ylurea
CID 175497836
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea
CID 135869753
N-pyridin-3-yl-3-sulfamoylbenzamide
CID 164627954

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea (CID 91073286) is 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea is C=S(=O)(NC(=O)Nc1cccnc1)c1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea?
The InChIKey is VSDBEJWMWWYZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-20(19,12-6-4-10(14)5-7-12)17-13(18)16-11-3-2-8-15-9-11/h2-9H,1,14H2,(H2,16,17,18,19).
What are the key properties of 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea?
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea has a molecular weight of 290.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 91073286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).