[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea

C15H15N3O2S2 — CID 168535888

IUPAC[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=NNC(N)=S)cc1
InChIInChI=1S/C15H15N3O2S2/c1-11-6-8-13(9-7-11)22(19,20)14-5-3-2-4-12(14)10-17-18-15(16)21/h2-10H,1H3,(H3,16,18,21)
InChIKeyQJCXCYVILQQMNP-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.99
Rot. Bonds4

About [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea

[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea (PubChem CID 168535888) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
PubChem CID168535888
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=NNC(N)=S)cc1
InChIInChI=1S/C15H15N3O2S2/c1-11-6-8-13(9-7-11)22(19,20)14-5-3-2-4-12(14)10-17-18-15(16)21/h2-10H,1H3,(H3,16,18,21)
InChIKeyQJCXCYVILQQMNP-UHFFFAOYSA-N
XLogP1.99
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-N-[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627757
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
2-(4-methylphenyl)sulfonylphenol
CID 10879464
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
N-[(Z)-(2-fluorophenyl)methylideneamino]-4-(4-methylphenyl)sulfonylaniline
CID 9461390
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665

Frequently Asked Questions

What is the IUPAC name of [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea (CID 168535888) is [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea is Cc1ccc(S(=O)(=O)c2ccccc2C=NNC(N)=S)cc1.
What is the InChIKey of [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea?
The InChIKey is QJCXCYVILQQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-11-6-8-13(9-7-11)22(19,20)14-5-3-2-4-12(14)10-17-18-15(16)21/h2-10H,1H3,(H3,16,18,21).
What are the key properties of [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea?
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea has a molecular weight of 333.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).