[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea

C15H15N3OS2 — CID 168536153

IUPAC[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
SMILESCS(=O)c1ccccc1-c1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C15H15N3OS2/c1-21(19)14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-17-18-15(16)20/h2-10H,1H3,(H3,16,18,20)
InChIKeyAVEXWZZTLYRMNU-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.26
Rot. Bonds4

About [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea

[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea (PubChem CID 168536153) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
PubChem CID168536153
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
SMILESCS(=O)c1ccccc1-c1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C15H15N3OS2/c1-21(19)14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-17-18-15(16)20/h2-10H,1H3,(H3,16,18,20)
InChIKeyAVEXWZZTLYRMNU-UHFFFAOYSA-N
XLogP2.26
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
CID 71820212
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111

Frequently Asked Questions

What is the IUPAC name of [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea (CID 168536153) is [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea is CS(=O)c1ccccc1-c1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea?
The InChIKey is AVEXWZZTLYRMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-21(19)14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-17-18-15(16)20/h2-10H,1H3,(H3,16,18,20).
What are the key properties of [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea?
[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea has a molecular weight of 317.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).