1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

C26H25N5O2S2 — CID 88907312

IUPAC1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(S)c1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H25N5O2S2/c1-31(34)23-14-8-20(9-15-23)24-6-2-3-7-25(24)35(33)30-22-12-10-21(11-13-22)29-26(32)28-18-19-5-4-16-27-17-19/h2-17,30,34H,18H2,1H3,(H2,28,29,32)
InChIKeyUTZSQMXRVCYWAX-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.49
Rot. Bonds8

About 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 88907312) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID88907312
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC Name1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(S)c1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H25N5O2S2/c1-31(34)23-14-8-20(9-15-23)24-6-2-3-7-25(24)35(33)30-22-12-10-21(11-13-22)29-26(32)28-18-19-5-4-16-27-17-19/h2-17,30,34H,18H2,1H3,(H2,28,29,32)
InChIKeyUTZSQMXRVCYWAX-UHFFFAOYSA-N
XLogP5.49
TPSA86.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 118568239
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
CID 162316876
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 88907312) is 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is CN(S)c1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UTZSQMXRVCYWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-31(34)23-14-8-20(9-15-23)24-6-2-3-7-25(24)35(33)30-22-12-10-21(11-13-22)29-26(32)28-18-19-5-4-16-27-17-19/h2-17,30,34H,18H2,1H3,(H2,28,29,32).
What are the key properties of 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 503.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 88907312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).