[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea

C18H22N4O2S2 — CID 168535590

IUPAC[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C18H22N4O2S2/c1-18(2,3)14-7-9-16(10-8-14)26(23,24)22-15-6-4-5-13(11-15)12-20-21-17(19)25/h4-12,22H,1-3H3,(H3,19,21,25)
InChIKeyCSMPDXDOXUQWQD-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.95
Rot. Bonds5

About [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea

[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea (PubChem CID 168535590) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
PubChem CID168535590
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C18H22N4O2S2/c1-18(2,3)14-7-9-16(10-8-14)26(23,24)22-15-6-4-5-13(11-15)12-20-21-17(19)25/h4-12,22H,1-3H3,(H3,19,21,25)
InChIKeyCSMPDXDOXUQWQD-UHFFFAOYSA-N
XLogP2.95
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997
4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide
CID 168578607
[[3-(4-tert-butylphenyl)phenyl]methylideneamino]urea
CID 168532530
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
N-[(3-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4141300
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
N-[(E)-(3-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 51060542
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea (CID 168535590) is [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=NNC(N)=S)c2)cc1.
What is the InChIKey of [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea?
The InChIKey is CSMPDXDOXUQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-18(2,3)14-7-9-16(10-8-14)26(23,24)22-15-6-4-5-13(11-15)12-20-21-17(19)25/h4-12,22H,1-3H3,(H3,19,21,25).
What are the key properties of [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea?
[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea has a molecular weight of 390.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).