1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea

C11H12BrN3S3 — CID 10861360

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCc2ccc(Br)s2)n1
InChIInChI=1S/C11H12BrN3S3/c1-7-6-17-11(14-7)15-10(16)13-5-4-8-2-3-9(12)18-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)
InChIKeyLOMZXRAHZYDABH-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.80
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 10861360) 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-(4-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID10861360
Molecular FormulaC11H12BrN3S3
Molecular Weight362.34 g/mol
Exact Mass360.94
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCc2ccc(Br)s2)n1
InChIInChI=1S/C11H12BrN3S3/c1-7-6-17-11(14-7)15-10(16)13-5-4-8-2-3-9(12)18-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)
InChIKeyLOMZXRAHZYDABH-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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Related Compounds

1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 19703595
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)urea
CID 47194043
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6-(methylamino)pyridine-4-carboxamide
CID 106050469
3-amino-N-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120468
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-(4-bromophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 798801
N-[2-(5-bromothiophen-2-yl)ethyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 106050447
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
CID 114139154
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 71346775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea (CID 10861360) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea is Cc1csc(NC(=S)NCCc2ccc(Br)s2)n1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is LOMZXRAHZYDABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S3/c1-7-6-17-11(14-7)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-(4-methyl-1,3-thiazol-2-yl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-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-(4-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 10861360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).