[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea

C12H17N3S2 — CID 168536270

IUPAC[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
SMILESCC(C)(C)Sc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3S2/c1-12(2,3)17-10-6-4-9(5-7-10)8-14-15-11(13)16/h4-8H,1-3H3,(H3,13,15,16)
InChIKeyQNKNBDODBNKHFQ-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.74
Rot. Bonds3

About [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea

[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 168536270) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
PubChem CID168536270
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea
SMILESCC(C)(C)Sc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C12H17N3S2/c1-12(2,3)17-10-6-4-9(5-7-10)8-14-15-11(13)16/h4-8H,1-3H3,(H3,13,15,16)
InChIKeyQNKNBDODBNKHFQ-UHFFFAOYSA-N
XLogP2.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.74
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-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[[4-[1-(dimethylamino)ethyl]phenyl]methylideneamino]thiourea
CID 168534267
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
CID 168534349

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea (CID 168536270) is [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea is CC(C)(C)Sc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is QNKNBDODBNKHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-12(2,3)17-10-6-4-9(5-7-10)8-14-15-11(13)16/h4-8H,1-3H3,(H3,13,15,16).
What are the key properties of [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea?
[(4-tert-butylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 267.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).