1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea

C14H21BrN2OS — CID 3732611

IUPAC1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H21BrN2OS/c1-3-8-18-9-4-7-16-14(19)17-12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyVPTBGHNVWFSEAG-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.86
Rot. Bonds7

About 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea

1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea (PubChem CID 3732611) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea
PubChem CID3732611
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H21BrN2OS/c1-3-8-18-9-4-7-16-14(19)17-12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyVPTBGHNVWFSEAG-UHFFFAOYSA-N
XLogP3.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea (CID 3732611) is 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea is CCCOCCCNC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea?
The InChIKey is VPTBGHNVWFSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-8-18-9-4-7-16-14(19)17-12-5-6-13(15)11(2)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea?
1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea has a molecular weight of 345.31 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(3-propoxypropyl)thiourea is sourced from PubChem (CID 3732611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).