1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea

C11H17BrN2OS2 — CID 115579082

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccc(Br)s1
InChIInChI=1S/C11H17BrN2OS2/c1-2-15-7-3-6-13-11(16)14-8-9-4-5-10(12)17-9/h4-5H,2-3,6-8H2,1H3,(H2,13,14,16)
InChIKeyQALQSKMLALKMCA-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.90
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea

1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 115579082) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID115579082
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccc(Br)s1
InChIInChI=1S/C11H17BrN2OS2/c1-2-15-7-3-6-13-11(16)14-8-9-4-5-10(12)17-9/h4-5H,2-3,6-8H2,1H3,(H2,13,14,16)
InChIKeyQALQSKMLALKMCA-UHFFFAOYSA-N
XLogP2.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]thiourea
CID 113218414
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 115579082) is 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is QALQSKMLALKMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS2/c1-2-15-7-3-6-13-11(16)14-8-9-4-5-10(12)17-9/h4-5H,2-3,6-8H2,1H3,(H2,13,14,16).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea?
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 337.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115579082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).