1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea

C7H8BrN3OS2 — CID 4500519

IUPAC1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1csc(Br)c1
InChIInChI=1S/C7H8BrN3OS2/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyZOFQYXZGBHKFDI-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.25
Rot. Bonds1

About 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea

1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea (PubChem CID 4500519) has the molecular formula C7H8BrN3OS2 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea
PubChem CID4500519
Molecular FormulaC7H8BrN3OS2
Molecular Weight294.20 g/mol
Exact Mass292.93
IUPAC Name1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1csc(Br)c1
InChIInChI=1S/C7H8BrN3OS2/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyZOFQYXZGBHKFDI-UHFFFAOYSA-N
XLogP1.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-bromothiophene-3-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea (CID 4500519) is 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea?
The InChIKey is ZOFQYXZGBHKFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3OS2/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea?
1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea has a molecular weight of 294.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 4500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).