1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea

C11H12BrN3S3 — CID 3003362

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1cnc(NC(=S)NCCc2ccc(Br)s2)s1
InChIInChI=1S/C11H12BrN3S3/c1-7-6-14-11(17-7)15-10(16)13-5-4-8-2-3-9(12)18-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)
InChIKeyZJQMFHQFTZLKEO-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.80
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 3003362) has the molecular formula C11H12BrN3S3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID3003362
Molecular FormulaC11H12BrN3S3
Molecular Weight362.34 g/mol
Exact Mass360.94
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1cnc(NC(=S)NCCc2ccc(Br)s2)s1
InChIInChI=1S/C11H12BrN3S3/c1-7-6-14-11(17-7)15-10(16)13-5-4-8-2-3-9(12)18-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)
InChIKeyZJQMFHQFTZLKEO-UHFFFAOYSA-N
XLogP3.80
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea (CID 3003362) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea is Cc1cnc(NC(=S)NCCc2ccc(Br)s2)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is ZJQMFHQFTZLKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S3/c1-7-6-14-11(17-7)15-10(16)13-5-4-8-2-3-9(12)18-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 362.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3003362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).