1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea

C11H15N3OS2 — CID 22301201

IUPAC1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)c1csc(CC)c1)C(N)=S
InChIInChI=1S/C11H15N3OS2/c1-3-5-14(11(12)16)13-10(15)8-6-9(4-2)17-7-8/h3,6-7H,1,4-5H2,2H3,(H2,12,16)(H,13,15)
InChIKeySCZRBPWATPDBCD-UHFFFAOYSA-N
MW269.40 g/mol
LogP1.69
Rot. Bonds4

About 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea

1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea (PubChem CID 22301201) has the molecular formula C11H15N3OS2 and a molecular weight of 269.40 g/mol. Its IUPAC name is 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea
PubChem CID22301201
Molecular FormulaC11H15N3OS2
Molecular Weight269.40 g/mol
Exact Mass269.07
IUPAC Name1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)c1csc(CC)c1)C(N)=S
InChIInChI=1S/C11H15N3OS2/c1-3-5-14(11(12)16)13-10(15)8-6-9(4-2)17-7-8/h3,6-7H,1,4-5H2,2H3,(H2,12,16)(H,13,15)
InChIKeySCZRBPWATPDBCD-UHFFFAOYSA-N
XLogP1.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea?
The IUPAC name of 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea (CID 22301201) is 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea.
What is the SMILES notation for 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea?
The canonical SMILES for 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea is C=CCN(NC(=O)c1csc(CC)c1)C(N)=S.
What is the InChIKey of 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea?
The InChIKey is SCZRBPWATPDBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-3-5-14(11(12)16)13-10(15)8-6-9(4-2)17-7-8/h3,6-7H,1,4-5H2,2H3,(H2,12,16)(H,13,15).
What are the key properties of 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea?
1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea has a molecular weight of 269.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophene-3-carbonyl)amino]-1-prop-2-enylthiourea is sourced from PubChem (CID 22301201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).