1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea

C15H23N3S — CID 6158114

IUPAC1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N3S/c1-11(2)17-14(19)18-16-10-12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H2,17,18,19)/b16-10+
InChIKeyMALXCWOUNXFCNR-MHWRWJLKSA-N
MW277.44 g/mol
LogP3.19
Rot. Bonds3

About 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 6158114) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID6158114
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N3S/c1-11(2)17-14(19)18-16-10-12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H2,17,18,19)/b16-10+
InChIKeyMALXCWOUNXFCNR-MHWRWJLKSA-N
XLogP3.19
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 6158114) is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is MALXCWOUNXFCNR-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11(2)17-14(19)18-16-10-12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H2,17,18,19)/b16-10+.
What are the key properties of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 277.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6158114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).