1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea

C15H21N3S — CID 6902865

IUPAC1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-5-10-16-14(19)18-17-11-12-6-8-13(9-7-12)15(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,16,18,19)/b17-11+
InChIKeyGTLWHVUWUKACHV-GZTJUZNOSA-N
MW275.42 g/mol
LogP2.97
Rot. Bonds4

About 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6902865) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6902865
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-5-10-16-14(19)18-17-11-12-6-8-13(9-7-12)15(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,16,18,19)/b17-11+
InChIKeyGTLWHVUWUKACHV-GZTJUZNOSA-N
XLogP2.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 6902865) is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GTLWHVUWUKACHV-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H21N3S/c1-5-10-16-14(19)18-17-11-12-6-8-13(9-7-12)15(2,3)4/h5-9,11H,1,10H2,2-4H3,(H2,16,18,19)/b17-11+.
What are the key properties of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 275.42 g/mol, XLogP of 2.97, 4 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-prop-2-enylthiourea is sourced from PubChem (CID 6902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).