1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea

C13H19BrN2OS — CID 113228028

IUPAC1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-2-17-8-4-7-15-13(18)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,18)
InChIKeySLPLYDUSVPJWNB-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.84
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea

1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 113228028) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID113228028
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2OS/c1-2-17-8-4-7-15-13(18)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,18)
InChIKeySLPLYDUSVPJWNB-UHFFFAOYSA-N
XLogP2.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050729
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
CID 10527312
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea (CID 113228028) is 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is SLPLYDUSVPJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-17-8-4-7-15-13(18)16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,15,16,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 331.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 113228028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).