1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea

C14H21BrN2OS — CID 103579626

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H21BrN2OS/c1-4-18-7-5-6-16-14(19)17-12-8-10(2)13(15)11(3)9-12/h8-9H,4-7H2,1-3H3,(H2,16,17,19)
InChIKeyDZFPACOUXRTWRF-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea

1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 103579626) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID103579626
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H21BrN2OS/c1-4-18-7-5-6-16-14(19)17-12-8-10(2)13(15)11(3)9-12/h8-9H,4-7H2,1-3H3,(H2,16,17,19)
InChIKeyDZFPACOUXRTWRF-UHFFFAOYSA-N
XLogP3.78
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.78
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

4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
CID 107573608
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea (CID 103579626) is 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is DZFPACOUXRTWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-4-18-7-5-6-16-14(19)17-12-8-10(2)13(15)11(3)9-12/h8-9H,4-7H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea?
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 345.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 103579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).