1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea

C14H16BrClN4S — CID 2955991

IUPAC1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccc(Br)cc2Cl)cnn1C
InChIInChI=1S/C14H16BrClN4S/c1-8(11-7-17-20(3)9(11)2)18-14(21)19-13-5-4-10(15)6-12(13)16/h4-8H,1-3H3,(H2,18,19,21)
InChIKeyZNZQEIQWYAIQQY-UHFFFAOYSA-N
MW387.73 g/mol
LogP4.19
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea (PubChem CID 2955991) has the molecular formula C14H16BrClN4S and a molecular weight of 387.73 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
PubChem CID2955991
Molecular FormulaC14H16BrClN4S
Molecular Weight387.73 g/mol
Exact Mass386.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCc1c(C(C)NC(=S)Nc2ccc(Br)cc2Cl)cnn1C
InChIInChI=1S/C14H16BrClN4S/c1-8(11-7-17-20(3)9(11)2)18-14(21)19-13-5-4-10(15)6-12(13)16/h4-8H,1-3H3,(H2,18,19,21)
InChIKeyZNZQEIQWYAIQQY-UHFFFAOYSA-N
XLogP4.19
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea (CID 2955991) is 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea is Cc1c(C(C)NC(=S)Nc2ccc(Br)cc2Cl)cnn1C.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is ZNZQEIQWYAIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4S/c1-8(11-7-17-20(3)9(11)2)18-14(21)19-13-5-4-10(15)6-12(13)16/h4-8H,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 387.73 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 2955991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).