N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide

C18H11BrCl2F3N5S — CID 137404527

IUPACN-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C(C#N)NC(=S)c1ccc(C(F)(F)F)cc1)n1nc2c(Cl)cc(Cl)c(Br)c2n1
InChIInChI=1S/C18H11BrCl2F3N5S/c1-8(29-27-15-12(21)6-11(20)14(19)16(15)28-29)13(7-25)26-17(30)9-2-4-10(5-3-9)18(22,23)24/h2-6,8,13H,1H3,(H,26,30)
InChIKeyATWDWQGWCZGDKL-UHFFFAOYSA-N
MW537.19 g/mol
LogP5.94
Rot. Bonds4

About N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 137404527) has the molecular formula C18H11BrCl2F3N5S and a molecular weight of 537.19 g/mol. Its IUPAC name is N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID137404527
Molecular FormulaC18H11BrCl2F3N5S
Molecular Weight537.19 g/mol
Exact Mass534.92
IUPAC NameN-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C(C#N)NC(=S)c1ccc(C(F)(F)F)cc1)n1nc2c(Cl)cc(Cl)c(Br)c2n1
InChIInChI=1S/C18H11BrCl2F3N5S/c1-8(29-27-15-12(21)6-11(20)14(19)16(15)28-29)13(7-25)26-17(30)9-2-4-10(5-3-9)18(22,23)24/h2-6,8,13H,1H3,(H,26,30)
InChIKeyATWDWQGWCZGDKL-UHFFFAOYSA-N
XLogP5.94
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide (CID 137404527) is N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C(C#N)NC(=S)c1ccc(C(F)(F)F)cc1)n1nc2c(Cl)cc(Cl)c(Br)c2n1.
What is the InChIKey of N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ATWDWQGWCZGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3N5S/c1-8(29-27-15-12(21)6-11(20)14(19)16(15)28-29)13(7-25)26-17(30)9-2-4-10(5-3-9)18(22,23)24/h2-6,8,13H,1H3,(H,26,30).
What are the key properties of N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 537.19 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-1-cyanopropyl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 137404527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).