1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea

C16H15BrN2OS — CID 8679715

IUPAC1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2OS/c1-2-11-18-16(21)19-13-5-9-15(10-6-13)20-14-7-3-12(17)4-8-14/h2-10H,1,11H2,(H2,18,19,21)
InChIKeyMXMLAVHZBZGESZ-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea

1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea (PubChem CID 8679715) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
PubChem CID8679715
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2OS/c1-2-11-18-16(21)19-13-5-9-15(10-6-13)20-14-7-3-12(17)4-8-14/h2-10H,1,11H2,(H2,18,19,21)
InChIKeyMXMLAVHZBZGESZ-UHFFFAOYSA-N
XLogP4.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
CID 56970998
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 71698871
1-(4-bromophenyl)-3-propylthiourea
CID 2244101

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea (CID 8679715) is 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea?
The InChIKey is MXMLAVHZBZGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-2-11-18-16(21)19-13-5-9-15(10-6-13)20-14-7-3-12(17)4-8-14/h2-10H,1,11H2,(H2,18,19,21).
What are the key properties of 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea?
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea has a molecular weight of 363.28 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 8679715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).