1-(4-bromo-2-chlorophenyl)-3-undecylthiourea

C18H28BrClN2S — CID 19651304

IUPAC1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H28BrClN2S/c1-2-3-4-5-6-7-8-9-10-13-21-18(23)22-17-12-11-15(19)14-16(17)20/h11-12,14H,2-10,13H2,1H3,(H2,21,22,23)
InChIKeyNWRCKHHSTDAWKQ-UHFFFAOYSA-N
MW419.86 g/mol
LogP6.92
Rot. Bonds11

About 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea

1-(4-bromo-2-chlorophenyl)-3-undecylthiourea (PubChem CID 19651304) has the molecular formula C18H28BrClN2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
PubChem CID19651304
Molecular FormulaC18H28BrClN2S
Molecular Weight419.86 g/mol
Exact Mass418.08
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H28BrClN2S/c1-2-3-4-5-6-7-8-9-10-13-21-18(23)22-17-12-11-15(19)14-16(17)20/h11-12,14H,2-10,13H2,1H3,(H2,21,22,23)
InChIKeyNWRCKHHSTDAWKQ-UHFFFAOYSA-N
XLogP6.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea (CID 19651304) is 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea is CCCCCCCCCCCNC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea?
The InChIKey is NWRCKHHSTDAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrClN2S/c1-2-3-4-5-6-7-8-9-10-13-21-18(23)22-17-12-11-15(19)14-16(17)20/h11-12,14H,2-10,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea?
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea has a molecular weight of 419.86 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-undecylthiourea is sourced from PubChem (CID 19651304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).