1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea

C13H19N3S — CID 3672540

IUPAC1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H19N3S/c1-13(2,3)11-7-5-10(6-8-11)9-15-16-12(17)14-4/h5-9H,1-4H3,(H2,14,16,17)
InChIKeySOLAJDQJAYIFED-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.41
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea

1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea (PubChem CID 3672540) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
PubChem CID3672540
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H19N3S/c1-13(2,3)11-7-5-10(6-8-11)9-15-16-12(17)14-4/h5-9H,1-4H3,(H2,14,16,17)
InChIKeySOLAJDQJAYIFED-UHFFFAOYSA-N
XLogP2.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
CID 172956080
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
(2R)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-hydroxypropanamide
CID 94833251
N-[(4-tert-butylphenyl)methylideneamino]-2-hydroxybenzamide
CID 793892

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea (CID 3672540) is 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is SOLAJDQJAYIFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-13(2,3)11-7-5-10(6-8-11)9-15-16-12(17)14-4/h5-9H,1-4H3,(H2,14,16,17).
What are the key properties of 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea?
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 249.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 3672540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).