1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea

C11H12Br2N4S — CID 2824627

IUPAC1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NNCCC#N)c(Br)c1
InChIInChI=1S/C11H12Br2N4S/c1-7-5-8(12)10(9(13)6-7)16-11(18)17-15-4-2-3-14/h5-6,15H,2,4H2,1H3,(H2,16,17,18)
InChIKeyIKCUUXOJCNBTQU-UHFFFAOYSA-N
MW392.12 g/mol
LogP3.22
Rot. Bonds4

About 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea

1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea (PubChem CID 2824627) has the molecular formula C11H12Br2N4S and a molecular weight of 392.12 g/mol. Its IUPAC name is 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea
PubChem CID2824627
Molecular FormulaC11H12Br2N4S
Molecular Weight392.12 g/mol
Exact Mass389.91
IUPAC Name1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea
SMILESCc1cc(Br)c(NC(=S)NNCCC#N)c(Br)c1
InChIInChI=1S/C11H12Br2N4S/c1-7-5-8(12)10(9(13)6-7)16-11(18)17-15-4-2-3-14/h5-6,15H,2,4H2,1H3,(H2,16,17,18)
InChIKeyIKCUUXOJCNBTQU-UHFFFAOYSA-N
XLogP3.22
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea (CID 2824627) is 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea is Cc1cc(Br)c(NC(=S)NNCCC#N)c(Br)c1.
What is the InChIKey of 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea?
The InChIKey is IKCUUXOJCNBTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4S/c1-7-5-8(12)10(9(13)6-7)16-11(18)17-15-4-2-3-14/h5-6,15H,2,4H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea?
1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea has a molecular weight of 392.12 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethylamino)-3-(2,6-dibromo-4-methylphenyl)thiourea is sourced from PubChem (CID 2824627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).