1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea

C14H19N3S — CID 6079531

IUPAC1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
SMILESCC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C
InChIInChI=1S/C14H19N3S/c1-11(2)15-14(18)17-16-12(3)9-10-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,15,17,18)/b10-9+,16-12+
InChIKeyDDOJLIORUQXVIA-HMSDUJDUSA-N
MW261.39 g/mol
LogP2.95
Rot. Bonds4

About 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea

1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea (PubChem CID 6079531) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
PubChem CID6079531
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
SMILESCC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C
InChIInChI=1S/C14H19N3S/c1-11(2)15-14(18)17-16-12(3)9-10-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,15,17,18)/b10-9+,16-12+
InChIKeyDDOJLIORUQXVIA-HMSDUJDUSA-N
XLogP2.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.95
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)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea (CID 6079531) is 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea is CC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C.
What is the InChIKey of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea?
The InChIKey is DDOJLIORUQXVIA-HMSDUJDUSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11(2)15-14(18)17-16-12(3)9-10-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,15,17,18)/b10-9+,16-12+.
What are the key properties of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea?
1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea has a molecular weight of 261.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6079531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).